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

• ChemBase编号: 449957
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cc(CC)[nH]c(=O)c1)C
• InChI: InChI=1S/C17H20N2O2S/c1-4-14-9-13(10-16(20)18-14)17(21)19(2)11-12-6-5-7-15(8-12)22-3/h5-10H,4,11H2,1-3H3,(H,18,20)
• InChIKey: YQTJSRYKOAOZRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937921
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1696086
• LogD (pH = 7.4): 2.1694992
• Log P: 2.1696107
• 摩尔折射率: 93.3747 cm^3
• 极化性: 34.8284 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 1.72
• LOG S: -2.98
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5