N-(4-fluoro-2-methylphenyl)-2-[2-(quinolin-2-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 456459
• 分子式: C21H17FN4O
• 平均质量: 360.3842832
• 单一同位素质量: 360.1386394
• SMILES: c1(n(CC(=O)Nc2c(cc(cc2)F)C)ccn1)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)Cn1ccnc1c1ccc2c(n1)cccc2
• InChI: InChI=1S/C21H17FN4O/c1-14-12-16(22)7-9-17(14)25-20(27)13-26-11-10-23-21(26)19-8-6-15-4-2-3-5-18(15)24-19/h2-12H,13H2,1H3,(H,25,27)
• InChIKey: VSAJGRONNQEIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-[2-(quinolin-2-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[2-(quinolin-2-yl)imidazol-1-yl]acetamide
• 别名: N-(4-fluoro-2-methylphenyl)-2-(2-quinolin-2-yl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.681215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2133603
• LogD (pH = 7.4): 4.215113
• Log P: 4.2151356
• 摩尔折射率: 112.1799 cm^3
• 极化性: 39.922005 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: 3.63
• LOG S: -4.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4