7-fluoro-2-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 844957
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)c2c3c(nc(c2)C)cc(cc3)F)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C22H19FN4O/c1-14-11-20(19-8-5-17(23)12-21(19)26-14)22(28)25-13-16-3-6-18(7-4-16)27-10-9-24-15(27)2/h3-12H,13H2,1-2H3,(H,25,28)
• InChIKey: DRHREOIAGQRDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{[4-(2-methylimidazol-1-yl)phenyl]methyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[4-(2-methyl-1H-imidazol-1-yl)benzyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.075372
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1365612
• LogD (pH = 7.4): 2.9557579
• Log P: 3.0899913
• 摩尔折射率: 115.764 cm^3
• 极化性: 41.47608 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: 3.7
• LOG S: -5.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4