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

• ChemBase编号: 431290
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1ccc(CC(C)C)cc1)C(=O)NC(c1occc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NC(c1ccco1)C)CCN(CC2)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C28H35N3O4/c1-19(2)16-21-7-9-22(10-8-21)18-30-12-11-23-27(25(34-4)17-26(32)31(23)14-13-30)28(33)29-20(3)24-6-5-15-35-24/h5-10,15,17,19-20H,11-14,16,18H2,1-4H3,(H,29,33)
• InChIKey: ZXGNGMBLWKYOJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-yl)ethyl]-9-methoxy-3-{[4-(2-methylpropyl)phenyl]methyl}-7-oxo-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-3-{[4-(2-methylpropyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-[1-(2-furyl)ethyl]-3-(4-isobutylbenzyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.087114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1393138
• LogD (pH = 7.4): 2.794136
• Log P: 3.1738288
• 摩尔折射率: 139.1163 cm^3
• 极化性: 52.54704 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.38
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 6