N-[2-(benzylsulfanyl)ethyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 313317
• 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(c(c1)C)CC)C)C(=O)NCCSCc1ccccc1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCCSCc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c1-4-17-14(2)12-16(19(23)21(17)3)18(22)20-10-11-24-13-15-8-6-5-7-9-15/h5-9,12H,4,10-11,13H2,1-3H3,(H,20,22)
• InChIKey: VFEHJYFGRKHZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.481262
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.625535
• LogD (pH = 7.4): 2.6255352
• Log P: 2.6255352
• 摩尔折射率: 102.148 cm^3
• 极化性: 38.53583 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7