C30H28N2O7 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-hydroksy-, (2R,3R,3aS,9aR)- (9CI, ACI)
Wichtige fysike eigenskippen | Wearde | Betingst |
Molekulêr gewicht | 528.55 | - |
Smeltpunt (eksperiminteel) | 129,5-130 °C | - |
Siedpunt (foarsein) | 688,2±65,0 °C | Druk: 760 Torr |
Dichtheid (foarsein) | 1,35 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
pKa (Foarsein) | 12.51±0.40 | Soerste temperatuer: 25 °C |
Kanonike SMILES O=C1N=C2OC3C(O)C(OC3N2C=C1)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=CC(=O)N3)[H])[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
YnChI
InChI=1S/C30H28N2O7/c1-35-22-12-8-20(9-13-22)30(19-6-4-3-5-7- 19,21-10-14-23(36-2)15-11-21)37-18-24-26(34)27-28(38-24)32-17- 16-25(33)31-29(32)39-27/h3-17,24,26-28,34H,18H2,1-2H3/t24-,26-,27+,28-/m1/s1
InChI-kaai
OEIRLWHCGAICDW-AOGFTHLWSA-N
2 Oare nammen foar dizze stof
(2R,3R,3aS,9aR)-2-[[Bis(4-metoksyfenyl)fenylmetoksy]metyl]-2,3,3a,9a-tetrahydro-3-hydroxy-6H-furo[2′,3′:4,5]oksazolo[3,2-a]pyrimidine-6-on (ACI); 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-hydroksy-, [2R-(2α,3β,3aβ,9aβ)]- (ZCI)
Beskikbere eigenskippen |
Termysk |
Termysk
Besit | Wearde | Betingst | Boarne |
Smeltpunt | 129,5-130 °C | (1) CAS |
(1) Szlenkier, Maurycy; Nukleosiden, Nukleotiden & Nukleïnezuren, (2016), 35(8), 410-425, CAplus
Spektra beskikber |
1H NMR |
13C NMR |
IR |
Mis |
Foarseine eigenskippen
Beskikbere eigenskippen |
Biologysk |
Gemysk |
Dichtheid |
Lipinski |
Struktuer relatearre |
Termysk |
Biologysk
Besit | Wearde | Betingst | Boarne |
Biokonsintraasjefaktor | 1360 | pH 1; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1360 | pH 2; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1360 | pH 3; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1360 | pH 4; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1360 | pH 5; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1360 | pH 6; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1360 | pH 7; Temperatuer: 25 °C | (1) ACD |
Besit | Wearde | Betingst | Boarne |
Biokonsintraasjefaktor | 1360 | pH 8; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1360 | pH 9; Temperatuer: 25 °C | (1) ACD |
Biokonsintraasjefaktor | 1350 | 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 | 6080 | pH 1; Temperatuer: 25 °C | (1) ACD |
Koc | 6080 | pH 2; Temperatuer: 25 °C | (1) ACD |
Koc | 6080 | pH 3; Temperatuer: 25 °C | (1) ACD |
Koc | 6080 | pH 4; Temperatuer: 25 °C | (1) ACD |
Koc | 6080 | pH 5; Temperatuer: 25 °C | (1) ACD |
Koc | 6080 | pH 6; Temperatuer: 25 °C | (1) ACD |
Koc | 6080 | pH 7; Temperatuer: 25 °C | (1) ACD |
Koc | 6080 | pH 8; Temperatuer: 25 °C | (1) ACD |
Koc | 6070 | pH 9; Temperatuer: 25 °C | (1) ACD |
Koc | 6060 | pH 10; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 1; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 2; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 3; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 4; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 5; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 6; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 7; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 8; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 9; Temperatuer: 25 °C | (1) ACD |
logD | 4.42 | pH 10; Temperatuer: 25 °C | (1) ACD |
logP | 4.424±0.618 | Temperatuer: 25 °C | (1) ACD |
Massa yntrinsike oplosberens | 5,8 x 10-4 g/L | Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 1; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 2; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 3; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 4; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 5; Temperatuer: 25 °C | (1) ACD |
Besit | Wearde | Betingst | Boarne |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 6; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 7; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 8; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 9; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | pH 10; Temperatuer: 25 °C | (1) ACD |
Massa-oplosberens | 5,8 x 10-4 g/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
Molêre yntrinsike oplosberens | 1,1 x 10-6 mol/L | Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 1; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 2; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 3; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 4; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 5; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 6; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 7; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 8; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 9; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | pH 10; Temperatuer: 25 °C | (1) ACD |
Molêre oplosberens | 1,1 x 10-6 mol/L | Unbufferd wetter pH 7.00; Temp: 25 °C | (1) ACD |
Molekulêr gewicht | 528.55 | ||
pKa | 12.51±0.40 | Soerste temperatuer: 25 °C | (1) ACD |
pKa | -4,70±0,60 | Meast basistemperatuer: 25 °C | (1) ACD |
Dampdruk | 6,91 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 | 1,35 ± 0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
Molêr folume | 389,8±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 | |
Besit | Wearde | Betingst | Boarne |
H-akseptors | 9 | (1) ACD | |
H Donateurs | 1 | (1) ACD | |
H Donor/Akseptor Som | 10 | (1) ACD | |
logP | 4.424±0.618 | Temperatuer: 25 °C | (1) ACD |
Molekulêr gewicht | 528.55 |
(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 | 688,2±65,0 °C | Druk: 760 Torr | (1) ACD |
Enthalpy fan ferdamping | 105,96 ± 3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
Flitspunt | 370,0 ± 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