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

• ChemBase编号: 862199
• 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)CCC1CCCC1)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)CCC1CCCC1
• InChI: InChI=1S/C27H33N3O6/c1-34-23-15-25(32)30-13-12-29(24(31)9-7-18-4-2-3-5-18)11-10-20(30)26(23)27(33)28-16-19-6-8-21-22(14-19)36-17-35-21/h6,8,14-15,18H,2-5,7,9-13,16-17H2,1H3,(H,28,33)
• InChIKey: SRQAOFMDAHIPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(3-cyclopentylpropanoyl)-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-cyclopentylpropanoyl)-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-cyclopentylpropanoyl)-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: 14.716364
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4351866
• LogD (pH = 7.4): 1.4351878
• Log P: 1.4351878
• 摩尔折射率: 134.7176 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: 2.52
• LOG S: -4.82
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6