N-(2-hydroxyethyl)-5,6-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 570321
• 分子式: C18H22N2O3S
• 平均质量: 346.44388
• 单一同位素质量: 346.13511357
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22N2O3S/c1-12-10-16(17(22)19-13(12)2)18(23)20(8-9-21)11-14-4-6-15(24-3)7-5-14/h4-7,10,21H,8-9,11H2,1-3H3,(H,19,22)
• InChIKey: PHCXTFDJJWMYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5,6-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5,6-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-5,6-dimethyl-N-[4-(methylthio)benzyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3525352
• LogD (pH = 7.4): 1.3524406
• Log P: 1.3525367
• 摩尔折射率: 99.5001 cm^3
• 极化性: 37.293095 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.82
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6