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

• ChemBase编号: 360609
• 分子式: C17H19ClN2O2S
• 平均质量: 350.86296
• 单一同位素质量: 350.08557654
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)C
• InChI: InChI=1S/C17H19ClN2O2S/c1-10-14(16(21)19-11(2)15(10)18)17(22)20(3)9-12-6-5-7-13(8-12)23-4/h5-8H,9H2,1-4H3,(H,19,21)
• InChIKey: KOSGMEHJESDYSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.671998
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5512092
• LogD (pH = 7.4): 2.5491843
• Log P: 2.5512352
• 摩尔折射率: 97.924 cm^3
• 极化性: 36.670242 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.43
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4