7-fluoro-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 652892
• 分子式: C19H16F2N2O3S
• 平均质量: 390.4037464
• 单一同位素质量: 390.08496982
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H16F2N2O3S/c1-12-10-17(16-7-4-14(21)11-18(16)23-12)19(24)22-8-9-27(25,26)15-5-2-13(20)3-6-15/h2-7,10-11H,8-9H2,1H3,(H,22,24)
• InChIKey: WAFNQPRVDAUDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.031409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4149463
• LogD (pH = 7.4): 2.4161935
• Log P: 2.4162095
• 摩尔折射率: 96.5747 cm^3
• 极化性: 38.323864 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: 2.73
• LOG S: -4.38
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 5