N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase编号: 741731
• 分子式: C16H17FN2O3S
• 平均质量: 336.3811832
• 单一同位素质量: 336.09439163
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1cc(nc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1cc(C)nc(c1)C
• InChI: InChI=1S/C16H17FN2O3S/c1-11-9-13(10-12(2)19-11)16(20)18-7-8-23(21,22)15-5-3-14(17)4-6-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,20)
• InChIKey: MCLHVQCRTFUJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2,6-dimethylpyridine-4-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2,6-dimethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.413494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9496391
• LogD (pH = 7.4): 1.0284448
• Log P: 1.0295507
• 摩尔折射率: 84.8716 cm^3
• 极化性: 32.93793 Å^3
• 极化表面积: 76.13 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.07
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 5