N-(1-carbamoylcyclopentyl)-6-fluoro-4-hydroxyquinoline-3-carboxamide

• ChemBase编号: 760808
• 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)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: O=C(c1cnc2c(c1O)cc(cc2)F)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C16H16FN3O3/c17-9-3-4-12-10(7-9)13(21)11(8-19-12)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: MCFGTKHJQYJONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-carbamoylcyclopentyl)-6-fluoro-4-hydroxyquinoline-3-carboxamide
• IUPAC传统名: N-(1-carbamoylcyclopentyl)-6-fluoro-4-hydroxyquinoline-3-carboxamide
• 别名: N-[1-(aminocarbonyl)cyclopentyl]-6-fluoro-4-hydroxyquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.865375
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9480462
• LogD (pH = 7.4): 1.933931
• Log P: 1.9482431
• 摩尔折射率: 80.5115 cm^3
• 极化性: 31.613424 Å^3
• 极化表面积: 105.31 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: 4
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.5
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 3