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

• ChemBase编号: 730685
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1c(C)cc(n(c1=O)CC)C)C
• InChI: InChI=1S/C19H24N2O2S/c1-6-21-14(3)10-13(2)17(19(21)23)18(22)20(4)12-15-8-7-9-16(11-15)24-5/h7-11H,6,12H2,1-5H3
• InChIKey: MCCLLEYLODPZEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6231225
• LogD (pH = 7.4): 2.6231227
• Log P: 2.6231227
• 摩尔折射率: 102.8531 cm^3
• 极化性: 38.513218 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5