7-fluoro-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 487784
• 分子式: C16H18FN3O4S
• 平均质量: 367.3952232
• 单一同位素质量: 367.10020529
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H18FN3O4S/c17-11-3-4-12-13(10-15(21)19-14(12)9-11)16(22)18-5-8-25(23,24)20-6-1-2-7-20/h3-4,9-10H,1-2,5-8H2,(H,18,22)(H,19,21)
• InChIKey: WKTQJIUQSUMRRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-2-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.963787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.053771015
• LogD (pH = 7.4): -0.053771835
• Log P: -0.05377071
• 摩尔折射率: 91.7698 cm^3
• 极化性: 34.642323 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.63
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4