1-ethyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 750020
• 分子式: C16H17FN2O4S
• 平均质量: 352.3805832
• 单一同位素质量: 352.08930625
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN2O4S/c1-2-19-9-7-12(11-15(19)20)16(21)18-8-10-24(22,23)14-5-3-13(17)4-6-14/h3-7,9,11H,2,8,10H2,1H3,(H,18,21)
• InChIKey: BBYRXDDYDTXHGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38605335
• LogD (pH = 7.4): 0.38605374
• Log P: 0.3860538
• 摩尔折射率: 88.2211 cm^3
• 极化性: 33.8533 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: 0.26
• LOG S: -3.3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 6