N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 453215
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: n1c([nH]c2c1cc(cc2)F)CNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNC(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C20H17FN4O/c1-11-4-3-5-14-15(8-12(2)23-19(11)14)20(26)22-10-18-24-16-7-6-13(21)9-17(16)25-18/h3-9H,10H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: PSELSQNXVRLPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.551608
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.944294
• LogD (pH = 7.4): 3.0746312
• Log P: 3.0766082
• 摩尔折射率: 96.6536 cm^3
• 极化性: 38.71048 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.46
• LOG S: -5.8
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3