7-fluoro-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 773989
• 分子式: C23H17F2N3O
• 平均质量: 389.3973864
• 单一同位素质量: 389.13396862
• SMILES: C(=O)(NC(c1ccc(cc1)F)c1ccncc1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C23H17F2N3O/c1-14-12-20(19-7-6-18(25)13-21(19)27-14)23(29)28-22(16-8-10-26-11-9-16)15-2-4-17(24)5-3-15/h2-13,22H,1H3,(H,28,29)
• InChIKey: IXMWYBCWGCXPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2-methylquinoline-4-carboxamide
• 别名: 7-fluoro-N-[(4-fluorophenyl)(4-pyridinyl)methyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.041566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8055484
• LogD (pH = 7.4): 3.911454
• Log P: 3.9130318
• 摩尔折射率: 105.7172 cm^3
• 极化性: 40.964962 Å^3
• 极化表面积: 54.88 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: 4.28
• LOG S: -4.39
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4