1-ethyl-4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 765115
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCCS(=O)(=O)CC(C)C)C
• InChI: InChI=1S/C16H26N2O4S/c1-6-18-13(5)9-12(4)14(16(18)20)15(19)17-7-8-23(21,22)10-11(2)3/h9,11H,6-8,10H2,1-5H3,(H,17,19)
• InChIKey: SLNBXRSPRXXBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-4,6-dimethyl-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-[2-(isobutylsulfonyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.104195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12294117
• LogD (pH = 7.4): 0.12294136
• Log P: 0.12294137
• 摩尔折射率: 92.3135 cm^3
• 极化性: 35.61536 Å^3
• 极化表面积: 83.55 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 7