2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

• ChemBase编号: 632142
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c2n(CC(=O)Nc3c(C)cccc3)ccn2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1nccn1CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C22H20N4O2/c1-15-7-3-5-9-18(15)24-20(27)14-26-12-11-23-21(26)17-13-16-8-4-6-10-19(16)25-22(17)28-2/h3-13H,14H2,1-2H3,(H,24,27)
• InChIKey: TWJAOEDVCGWBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[2-(2-methoxyquinolin-3-yl)imidazol-1-yl]-N-(2-methylphenyl)acetamide
• 别名: 2-[2-(2-methoxyquinolin-3-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.466358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8174448
• LogD (pH = 7.4): 4.1172485
• Log P: 4.1233697
• 摩尔折射率: 119.1122 cm^3
• 极化性: 42.816532 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5