1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 734825
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N1CCCC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H31N3O4/c1-17(2)10-11-25-23(29)19-15-26(14-18-8-4-5-9-21(18)31-3)16-20(22(19)28)24(30)27-12-6-7-13-27/h4-5,8-9,15-17H,6-7,10-14H2,1-3H3,(H,25,29)
• InChIKey: VLOPJWPCEGUVBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-(3-methylbutyl)-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.285661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4719455
• LogD (pH = 7.4): 2.4719462
• Log P: 2.4719462
• 摩尔折射率: 120.4332 cm^3
• 极化性: 45.842976 Å^3
• 极化表面积: 78.95 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: 1.13
• LOG S: -5.66
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6