8-fluoro-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}quinoline-2-carboxamide

• ChemBase编号: 864419
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)c2nc3c(F)cccc3cc2)cccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C21H17FN4O/c1-14-23-11-12-26(14)19-8-3-2-5-16(19)13-24-21(27)18-10-9-15-6-4-7-17(22)20(15)25-18/h2-12H,13H2,1H3,(H,24,27)
• InChIKey: UQSPHQWYVVGOMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.989517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3928604
• LogD (pH = 7.4): 3.2108746
• Log P: 3.3444715
• 摩尔折射率: 110.8005 cm^3
• 极化性: 39.721764 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.35
• LOG S: -4.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4