N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 695611
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)NCCCn1cncc1
• Canonical SMILES: COCc1c(C(=O)NCCCn2cncc2)c(=O)cc(n1CCCc1ccccc1)C
• InChI: InChI=1S/C24H30N4O3/c1-19-16-22(29)23(24(30)26-11-7-13-27-15-12-25-18-27)21(17-31-2)28(19)14-6-10-20-8-4-3-5-9-20/h3-5,8-9,12,15-16,18H,6-7,10-11,13-14,17H2,1-2H3,(H,26,30)
• InChIKey: RVAPFYNJVANOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.244274
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5528913
• LogD (pH = 7.4): 2.0170624
• Log P: 2.0857277
• 摩尔折射率: 124.4119 cm^3
• 极化性: 46.18272 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.41
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 10