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

• ChemBase编号: 582862
• 分子式: C26H31N3O6
• 平均质量: 481.54084
• 单一同位素质量: 481.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CCCCC1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)C1CCCCC1
• InChI: InChI=1S/C26H31N3O6/c1-33-22-14-23(30)29-12-11-28(26(32)18-5-3-2-4-6-18)10-9-19(29)24(22)25(31)27-15-17-7-8-20-21(13-17)35-16-34-20/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,27,31)
• InChIKey: SABJTDJZYLJYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-cyclohexanecarbonyl-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-cyclohexanecarbonyl-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-(cyclohexylcarbonyl)-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: 14.709156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2465843
• LogD (pH = 7.4): 1.2465863
• Log P: 1.2465863
• 摩尔折射率: 130.1425 cm^3
• 极化性: 49.483955 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.19
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4