N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 836102
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(=O)NCC1C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N4O5/c1-13-9-22-19(26)6-7-25(13)11-15-3-4-16(21(28)24-15)20(27)23-10-14-2-5-17-18(8-14)30-12-29-17/h2-5,8,13H,6-7,9-12H2,1H3,(H,22,26)(H,23,27)(H,24,28)
• InChIKey: IJZPUOACPBRNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167338
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.306687
• LogD (pH = 7.4): -0.703971
• Log P: -0.3907661
• 摩尔折射率: 110.2603 cm^3
• 极化性: 41.84103 Å^3
• 极化表面积: 109.0 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: 3
• Log P: -1.18
• LOG S: -2.51
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 5