![C31H30N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7-methyl-, (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]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI) Featured Image](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-on, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a ,9a-tetrahydro-3-hydroxy-7-methyl-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Key Physical Properties | Wearde | Betingst |
| Molekuul gewicht | 542.58 | - |
| Kookpunt (foarsein) | 692,9±65,0 °C | Druk: 760 Torr |
| Tichtheid (foarsein) | 1,33±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (foarsein) | 12,51±0,60 | Meast soere Temp: 25 °C |
Canonical 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
InChI
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 Key
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Oare namme foar dizze stof
(2R,3R,3aS,9aR)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-7-methyl-6H-furo[2', 3':4,5]oxazolo[3,2-a]pyrimidin-6-one (ACI)
Spectra beskikber
1H NMR
13C NMR
Mis
| Eigenskippen beskikber |
| Biologysk |
| Gemysk |
| Tichtheid |
| Lipinski |
| Struktuer Related |
| Thermal |
Biologysk
| Besit | Wearde | Betingst | Boarne |
| Biokonsintraasjefaktor | 2800 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2800 | pH 9;Temp: 25 °C | (1) ACD |
| Biokonsintraasjefaktor | 2790 | pH 10;Temp: 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;Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 2;Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 3;Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 4;Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 5;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Koc | 10200 | pH 6;Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 7;Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 8;Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 9;Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 10;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 1;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 2;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 3;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 4;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 5;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 6;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 7;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 8;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 9;Temp: 25 °C | (1) ACD |
| logD | 4.84 | pH 10;Temp: 25 °C | (1) ACD |
| logP | 4.839±0.618 | Temp: 25 °C | (1) ACD |
| Mass Intrinsic Solubility | 3,6 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Massasolubiliteit | 3,6 x 10-4 g/L | Unbuffered wetter pH 7,00;Temp: 25 °C | (1) ACD |
| Molêre yntrinsike oplosberens | 6,6 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 1;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 2;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 3;Temp: 25 °C | (1) ACD |
| Besit | Wearde | Betingst | Boarne |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 4;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 5;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 6;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,7 x 10-7 mol/L | pH 10;Temp: 25 °C | (1) ACD |
| Molêre oplosberens | 6,6 x 10-7 mol/L | Unbuffered wetter pH 7,00;Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 542.58 | ||
| pKa | 12,51±0,60 | Meast soere Temp: 25 °C | (1) ACD |
| pKa | -4,38±0,60 | Meast Basic Temp: 25 °C | (1) ACD |
| Dampdruk | 3,73 x 10-20 Torr | Temp: 25 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tichtheid
| Besit | Wearde | Betingst | Boarne |
| Tichtheid | 1,33±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molar Volume | 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 draaibare obligaasjes | 9 | (1) ACD | |
| H Aksepteurs | 9 | (1) ACD | |
| H Donateurs | 1 | (1) ACD | |
| H Donor / Akseptor Sum | 10 | (1) ACD | |
| logP | 4.839±0.618 | Temp: 25 °C | (1) ACD |
| Molekuul gewicht | 542.58 |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktuer Related
| Besit | Wearde | Betingst | Boarne |
| Polar Surface Area | 99.1 A2 | (1) ACD | |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Besit | Wearde | Betingst | Boarne |
| Kookpunt | 692,9±65,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpy fan ferdamping | 106,61±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flash Point | 372,8±34,3 °C | (1) ACD |
(1) Berekkene mei Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra beskikber
1H NMR
13C NMR
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