2-(1H-imidazol-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide

• ChemBase编号: 519848
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccccc1c1[nH]ccn1)C
• InChI: InChI=1S/C22H20N4O2/c1-26(14-15-9-10-19(28-2)20-16(15)8-5-11-23-20)22(27)18-7-4-3-6-17(18)21-24-12-13-25-21/h3-13H,14H2,1-2H3,(H,24,25)
• InChIKey: UXFSEIDEQFZFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.354469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3359427
• LogD (pH = 7.4): 2.8830502
• Log P: 2.901995
• 摩尔折射率: 117.9833 cm^3
• 极化性: 42.67924 Å^3
• 极化表面积: 71.11 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: 0.94
• LOG S: -2.72
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5