6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 459029
• 分子式: C18H21FN2O4S
• 平均质量: 380.4337432
• 单一同位素质量: 380.12060638
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O4S/c1-4-16-12(2)11-15(18(23)21(16)3)17(22)20-9-10-26(24,25)14-7-5-13(19)6-8-14/h5-8,11H,4,9-10H2,1-3H3,(H,20,22)
• InChIKey: UVNCJASNMKYPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.072396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1493913
• LogD (pH = 7.4): 1.1493914
• Log P: 1.1493914
• 摩尔折射率: 98.1727 cm^3
• 极化性: 37.508244 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.2
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6