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

• ChemBase编号: 359884
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CCCc1c(C(=O)NC(c2nc3c([nH]2)cccc3)C)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C27H28N4O4/c1-4-7-21-25(27(33)28-17(3)26-29-19-8-5-6-9-20(19)30-26)22(32)12-16(2)31(21)14-18-10-11-23-24(13-18)35-15-34-23/h5-6,8-13,17H,4,7,14-15H2,1-3H3,(H,28,33)(H,29,30)
• InChIKey: VYEDXHAKMKHTOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.37545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.922828
• LogD (pH = 7.4): 4.0307574
• Log P: 4.032381
• 摩尔折射率: 134.191 cm^3
• 极化性: 51.840847 Å^3
• 极化表面积: 96.55 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: 2
• Log P: 2.92
• LOG S: -6.1
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 5