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

• ChemBase编号: 469959
• 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)CC1CCCC1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C26H31N3O6/c1-33-22-14-24(31)29-11-10-28(23(30)13-17-4-2-3-5-17)9-8-19(29)25(22)26(32)27-15-18-6-7-20-21(12-18)35-16-34-20/h6-7,12,14,17H,2-5,8-11,13,15-16H2,1H3,(H,27,32)
• InChIKey: IKHMWJXEBOIBSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-cyclopentylacetyl)-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-cyclopentylacetyl)-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-(cyclopentylacetyl)-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: 14.6617365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9906177
• LogD (pH = 7.4): 0.9906191
• Log P: 0.9906191
• 摩尔折射率: 130.1166 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.64
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5