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

• ChemBase编号: 551240
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCCN(CC)CC
• Canonical SMILES: CCCc1c(C(=O)NCCN(CC)CC)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H33N3O4/c1-5-8-19-23(24(29)25-11-12-26(6-2)7-3)20(28)13-17(4)27(19)15-18-9-10-21-22(14-18)31-16-30-21/h9-10,13-14H,5-8,11-12,15-16H2,1-4H3,(H,25,29)
• InChIKey: WBDZWWANMKCYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-6-methyl-4-oxo-2-propyl-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-6-methyl-4-oxo-2-propylpyridine-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(diethylamino)ethyl]-6-methyl-4-oxo-2-propyl-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.106761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35346776
• LogD (pH = 7.4): 2.1220782
• Log P: 3.1119797
• 摩尔折射率: 124.3633 cm^3
• 极化性: 46.828827 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.15
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5