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

• ChemBase编号: 456565
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cc([nH]1)C)C)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C26H28N4O6/c1-15-10-16(2)28-24(15)26(33)29-7-6-18-23(21(34-3)12-22(31)30(18)9-8-29)25(32)27-13-17-4-5-19-20(11-17)36-14-35-19/h4-5,10-12,28H,6-9,13-14H2,1-3H3,(H,27,32)
• InChIKey: KAJDGRKVOYASRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-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-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-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-[(3,5-dimethyl-1H-pyrrol-2-yl)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: 14.482815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7001256
• LogD (pH = 7.4): 0.70012647
• Log P: 0.70012647
• 摩尔折射率: 134.438 cm^3
• 极化性: 49.797497 Å^3
• 极化表面积: 113.2 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: 2
• Log P: 1.62
• LOG S: -5.69
• 极化表面积: 114.89 Å^2
• 可自由旋转的化学键: 4