6-fluoro-N-[3-(furan-2-yl)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 826427
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: c12C(C(=O)NCCCc3occc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCc1ccco1)F
• InChI: InChI=1S/C17H17FN2O3/c18-11-5-6-15-13(9-11)14(10-16(21)20-15)17(22)19-7-1-3-12-4-2-8-23-12/h2,4-6,8-9,14H,1,3,7,10H2,(H,19,22)(H,20,21)
• InChIKey: AWGMVGGVPRTWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[3-(furan-2-yl)propyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[3-(furan-2-yl)propyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[3-(2-furyl)propyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.777921
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6608409
• LogD (pH = 7.4): 1.6608407
• Log P: 1.6608409
• 摩尔折射率: 83.8746 cm^3
• 极化性: 31.075941 Å^3
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.07
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5