6-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-N-(quinolin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 695129
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: c1(c(c(=O)cc(n1CC1OCCC1)C)C(=O)NCc1cc2c(nc1)cccc2)CCc1ccccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1CC1CCCO1)CCc1ccccc1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C30H31N3O3/c1-21-16-28(34)29(30(35)32-19-23-17-24-10-5-6-12-26(24)31-18-23)27(14-13-22-8-3-2-4-9-22)33(21)20-25-11-7-15-36-25/h2-6,8-10,12,16-18,25H,7,11,13-15,19-20H2,1H3,(H,32,35)
• InChIKey: HCSPLYPPZQFHQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-N-(quinolin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-methyl-4-oxo-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-N-(quinolin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-4-oxo-2-(2-phenylethyl)-N-(3-quinolinylmethyl)-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.221435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4471364
• LogD (pH = 7.4): 4.4662833
• Log P: 4.466533
• 摩尔折射率: 143.3511 cm^3
• 极化性: 55.273106 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -7.11
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8