1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propyl-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 636034
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCc1ccncc1
• Canonical SMILES: CCCc1c(C(=O)NCc2ccncc2)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H25N3O4/c1-3-4-19-23(24(29)26-13-17-7-9-25-10-8-17)20(28)11-16(2)27(19)14-18-5-6-21-22(12-18)31-15-30-21/h5-12H,3-4,13-15H2,1-2H3,(H,26,29)
• InChIKey: KFMPRIFAIOVOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propyl-N-(pyridin-4-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propyl-N-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.594336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7768357
• LogD (pH = 7.4): 2.884899
• Log P: 2.88652
• 摩尔折射率: 119.3027 cm^3
• 极化性: 44.790104 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.11
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5