7-fluoro-2-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 793855
• 分子式: C17H15FN2O2S
• 平均质量: 330.3766032
• 单一同位素质量: 330.08382695
• SMILES: c1(C(=O)NC(Cc2cscc2)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CC(NC(=O)c1cc(=O)[nH]c2c1ccc(c2)F)Cc1cscc1
• InChI: InChI=1S/C17H15FN2O2S/c1-10(6-11-4-5-23-9-11)19-17(22)14-8-16(21)20-15-7-12(18)2-3-13(14)15/h2-5,7-10H,6H2,1H3,(H,19,22)(H,20,21)
• InChIKey: ZPPZQJTUNPLQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-oxo-N-[1-(thiophen-3-yl)propan-2-yl]-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-[1-methyl-2-(3-thienyl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.970203
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.857816
• LogD (pH = 7.4): 2.857815
• Log P: 2.8578162
• 摩尔折射率: 89.1059 cm^3
• 极化性: 32.668583 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.84
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4