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

• ChemBase编号: 753493
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c(n(c(cc1=O)C)Cc1cc2c(OCO2)cc1)CCC)C(=O)NCCc1ncccc1
• Canonical SMILES: CCCc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C25H27N3O4/c1-3-6-20-24(25(30)27-12-10-19-7-4-5-11-26-19)21(29)13-17(2)28(20)15-18-8-9-22-23(14-18)32-16-31-22/h4-5,7-9,11,13-14H,3,6,10,12,15-16H2,1-2H3,(H,27,30)
• InChIKey: SRCTXIGJQBLFGF-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-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propyl-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxo-2-propyl-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.815255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1610074
• LogD (pH = 7.4): 3.2044196
• Log P: 3.2050045
• 摩尔折射率: 123.4799 cm^3
• 极化性: 46.6322 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.0
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6