![C31H30N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-metyl-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-metyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Ofbylding mei de útlis](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on, 2-[[bis(4-metoksyfenyl)fenylmetoksy]metyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-metyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Wichtige fysike eigenskippen | Wearde | Betingst |
| Molekulêr gewicht | 542.58 | - |
| Siedpunt (foarsein) | 692,9±65,0 °C | Druk: 760 Torr |
| Dichtheid (foarsein) | 1,33 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Foarsein) | 12.51±0.60 | Soerste temperatuer: 25 °C |
Kanonike SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomere SMILES C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
YnChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20-7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1/s1
InChI-kaai
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Oare namme foar dizze stof
(2R,3R,3aS,9aR)-2-[[Bis(4-metoksyfenyl)fenylmetoksyf]metyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-metyl-6H-furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on (ACI)
Spektra beskikber
1H NMR
13C NMR
Mis
| Beskikbere eigenskippen |
| Biologysk |
| Gemysk |
| Dichtheid |
| Lipinski |
| Struktuer relatearre |
| Termysk |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 2800 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2790 | pH 10; Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Gemysk
| Besit | Wearde | Betingst | Boarne |
| Koc | 10200 | pH 1; Temperatuer: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Temperatuer: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Temperatuer: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Temperatuer: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 10200 | pH 6; Temperatuer: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Temperatuer: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Temperatuer: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Temperatuer: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 1; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 2; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 3; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 4; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 5; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 6; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 7; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 8; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 9; Temperatuer: 25 °C | (1) ACD |
| logD | 4.84 | pH 10; Temperatuer: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Temperatuer: 25 °C | (1) ACD |
| Massa yntrinsike oplosberens | 3,6 x 10-4 g/L | Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Massa-oplosberens | 3,6 x 10-4 g/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 6,6 x 10-7 mol/L | Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,7 x 10-7 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêr gewicht | 542.58 | ||
| pKa | 12.51±0.60 | Soerste temperatuer: 25 °C | (1) ACD |
| pKa | -4,38±0,60 | Meast basistemperatuer: 25 °C | (1) ACD |
| Dampdruk | 3,73 x 10-20 Torr | Temperatuer: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichtheid
| Besit | Wearde | Betingst | Boarne |
| Dichtheid | 1,33 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêr folume | 404,9±7,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Besit | Wearde | Betingst | Boarne |
| Frij rotearbere obligaasjes | 9 | (1) ACD | |
| H-akseptors | 9 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor/Akseptor Som | 10 | (1) ACD | |
| logP | 4.839±0.618 | Temperatuer: 25 °C | (1) ACD |
| Molekulêr gewicht | 542.58 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer relatearre
| Besit | Wearde | Betingst | Boarne |
| Poaloerflak | 99.1 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termysk
| Besit | Wearde | Betingst | Boarne |
| Siedpunt | 692,9±65,0 °C | Druk: 760 Torr | (1) ACD |
| Enthalpy fan ferdamping | 106,61 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 372,8±34,3 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikber
1H NMR
13C NMR
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