N-(1-carbamoylcyclopentyl)-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 704855
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c1(C(=O)NC2(C(=O)N)CCCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C16H16FN3O3/c17-9-3-4-10-11(8-13(21)19-12(10)7-9)14(22)20-16(15(18)23)5-1-2-6-16/h3-4,7-8H,1-2,5-6H2,(H2,18,23)(H,19,21)(H,20,22)
• InChIKey: QSZGKYJMMZBLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.53271
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.90155387
• LogD (pH = 7.4): 0.9015263
• Log P: 0.90155464
• 摩尔折射率: 82.5735 cm^3
• 极化性: 30.483614 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.24
• LOG S: -3.03
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3