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

• ChemBase编号: 378644
• 分子式: C16H21FN2O4S
• 平均质量: 356.4123432
• 单一同位素质量: 356.12060638
• SMILES: S(=O)(=O)(CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C16H21FN2O4S/c1-10(2)9-24(22,23)6-5-18-16(21)13-8-15(20)19-14-4-3-11(17)7-12(13)14/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: URYSDJRTSSNEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[2-(2-methylpropanesulfonyl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[2-(isobutylsulfonyl)ethyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37498367
• LogD (pH = 7.4): 0.37498352
• Log P: 0.37498367
• 摩尔折射率: 89.0897 cm^3
• 极化性: 34.3739 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 0.58
• LOG S: -2.29
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6