N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-8-fluoroquinoline-2-carboxamide

• ChemBase编号: 640360
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: n1c(n(c2c1cc(CNC(=O)c1nc3c(F)cccc3cc1)cc2)C)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H17FN4O/c1-12-23-17-10-13(6-9-18(17)25(12)2)11-22-20(26)16-8-7-14-4-3-5-15(21)19(14)24-16/h3-10H,11H2,1-2H3,(H,22,26)
• InChIKey: ZQXLDEVKYUEAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-8-fluoroquinoline-2-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-8-fluoroquinoline-2-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-8-fluoro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.963251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4322288
• LogD (pH = 7.4): 3.0692885
• Log P: 3.0912411
• 摩尔折射率: 96.6593 cm^3
• 极化性: 38.711433 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3