8-fluoro-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]quinoline-2-carboxamide

• ChemBase编号: 554080
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: n1c(C(=O)NC(Cn2cncc2)c2ccccc2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC(c1ccccc1)Cn1ccnc1
• InChI: InChI=1S/C21H17FN4O/c22-17-8-4-7-16-9-10-18(24-20(16)17)21(27)25-19(13-26-12-11-23-14-26)15-5-2-1-3-6-15/h1-12,14,19H,13H2,(H,25,27)
• InChIKey: COLSOYUXJONEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[2-(imidazol-1-yl)-1-phenylethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.072346
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8937845
• LogD (pH = 7.4): 3.3581898
• Log P: 3.4249363
• 摩尔折射率: 100.0221 cm^3
• 极化性: 39.117516 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.41
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5