6-fluoro-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 359368
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c12C(C(=O)NCc3c(n4cncc4)cccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1ccccc1n1cncc1)F
• InChI: InChI=1S/C20H17FN4O2/c21-14-5-6-17-15(9-14)16(10-19(26)24-17)20(27)23-11-13-3-1-2-4-18(13)25-8-7-22-12-25/h1-9,12,16H,10-11H2,(H,23,27)(H,24,26)
• InChIKey: JQBDMACVGOXZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{[2-(imidazol-1-yl)phenyl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[2-(1H-imidazol-1-yl)benzyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.830922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3116206
• LogD (pH = 7.4): 1.7540629
• Log P: 1.7864363
• 摩尔折射率: 109.9221 cm^3
• 极化性: 37.552177 Å^3
• 极化表面积: 76.02 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: 1.61
• LOG S: -3.23
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4