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

• ChemBase编号: 327774
• 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)c1[nH]c2c(c(=O)c1)cccc2F
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H18FN3O4S/c17-12-5-3-4-11-14(21)10-13(19-15(11)12)16(22)18-6-9-25(23,24)20-7-1-2-8-20/h3-5,10H,1-2,6-9H2,(H,18,22)(H,19,21)
• InChIKey: RGTBYRSJXZBVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-4-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3518944
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42978308
• LogD (pH = 7.4): 0.13332117
• Log P: 0.4355562
• 摩尔折射率: 92.8154 cm^3
• 极化性: 34.57455 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: 1.84
• LOG S: -3.45
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4