N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-3-(1-phenylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 461845
• 分子式: C28H31N3O5
• 平均质量: 489.56284
• 单一同位素质量: 489.22637111
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1(CC1)c1ccccc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O5/c1-19(22-10-7-17-36-22)29(2)26(33)25-21-11-14-30(15-16-31(21)24(32)18-23(25)35-3)27(34)28(12-13-28)20-8-5-4-6-9-20/h4-10,17-19H,11-16H2,1-3H3
• InChIKey: GTBWCRILVURROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-3-(1-phenylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-3-(1-phenylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-3-[(1-phenylcyclopropyl)carbonyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6799606
• LogD (pH = 7.4): 1.6799629
• Log P: 1.6799629
• 摩尔折射率: 136.875 cm^3
• 极化性: 51.599865 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.96
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 5