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

• ChemBase编号: 603036
• 分子式: C16H13FN2O3
• 平均质量: 300.2844232
• 单一同位素质量: 300.09102051
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCc1occc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCCc1ccco1
• InChI: InChI=1S/C16H13FN2O3/c17-12-5-1-4-11-14(20)9-13(19-15(11)12)16(21)18-7-6-10-3-2-8-22-10/h1-5,8-9H,6-7H2,(H,18,21)(H,19,20)
• InChIKey: XQMUAOIPQWTQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-(furan-2-yl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-(furan-2-yl)ethyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(2-furyl)ethyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.354509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.975932
• LogD (pH = 7.4): 1.680676
• Log P: 1.9816713
• 摩尔折射率: 81.1282 cm^3
• 极化性: 28.994879 Å^3
• 极化表面积: 71.34 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: 2.71
• LOG S: -3.7
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4