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

• ChemBase编号: 461857
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1C(C1)(CC)CC)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(CC)CC1C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)NCc1ccc2c(c1)OCO2)OC
• InChI: InChI=1S/C27H33N3O6/c1-4-27(5-2)14-18(27)26(33)29-9-8-19-24(22(34-3)13-23(31)30(19)11-10-29)25(32)28-15-17-6-7-20-21(12-17)36-16-35-20/h6-7,12-13,18H,4-5,8-11,14-16H2,1-3H3,(H,28,32)
• InChIKey: VGNMDGONKAFLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2,2-diethylcyclopropanecarbonyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2,2-diethylcyclopropanecarbonyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-[(2,2-diethylcyclopropyl)carbonyl]-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: 14.643319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3890809
• LogD (pH = 7.4): 1.3890839
• Log P: 1.3890839
• 摩尔折射率: 134.5652 cm^3
• 极化性: 51.318054 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.03
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4