N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 856819
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CCc1c(C(=O)NCC(CN(C)C)(C)C)c(=O)cc(n1Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C24H35N3O3/c1-8-20-22(23(29)25-15-24(3,4)16-26(5)6)21(28)13-17(2)27(20)14-18-9-11-19(30-7)12-10-18/h9-13H,8,14-16H2,1-7H3,(H,25,29)
• InChIKey: ZOAKLNYUEGSUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-ethyl-1-(4-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.408244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23552832
• LogD (pH = 7.4): 1.9619293
• Log P: 3.2045252
• 摩尔折射率: 124.5861 cm^3
• 极化性: 46.882515 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.11
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6