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

• ChemBase编号: 351048
• 分子式: C26H29N3O6
• 平均质量: 479.52496
• 单一同位素质量: 479.20563566
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c3OCOc3ccc1)CC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(C(c1ccco1)C)C)CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C26H29N3O6/c1-17(20-8-5-13-33-20)27(2)26(31)24-19-9-10-28(11-12-29(19)23(30)14-22(24)32-3)15-18-6-4-7-21-25(18)35-16-34-21/h4-8,13-14,17H,9-12,15-16H2,1-3H3
• InChIKey: SPIGFKGBEQYTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-4-ylmethyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-4-ylmethyl)-N-[1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(1,3-benzodioxol-4-ylmethyl)-N-[1-(2-furyl)ethyl]-9-methoxy-N-methyl-7-oxo-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.01571313
• LogD (pH = 7.4): 1.2345215
• Log P: 1.3311607
• 摩尔折射率: 130.9881 cm^3
• 极化性: 49.603733 Å^3
• 极化表面积: 84.69 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: 7
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.38
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5