8-fluoro-4-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 589582
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C17H18FN3O3/c1-2-6-21-9-10(7-14(21)22)20-17(24)12-8-19-15-11(16(12)23)4-3-5-13(15)18/h3-5,8,10H,2,6-7,9H2,1H3,(H,19,23)(H,20,24)
• InChIKey: MCWMCPXHRRZEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-4-oxo-N-(5-oxo-1-propylpyrrolidin-3-yl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.132135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2100629
• LogD (pH = 7.4): 0.80263025
• Log P: 1.2195865
• 摩尔折射率: 87.4017 cm^3
• 极化性: 32.24119 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.13
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4