4-(1H-imidazol-1-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide

• ChemBase编号: 531790
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1ccc(n2cncc2)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C22H20N4O2/c1-25(14-17-7-10-20(28-2)21-19(17)4-3-11-24-21)22(27)16-5-8-18(9-6-16)26-13-12-23-15-26/h3-13,15H,14H2,1-2H3
• InChIKey: LTPYSOCVCYZUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide
• 别名: 4-(1H-imidazol-1-yl)-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2830858
• LogD (pH = 7.4): 2.726305
• Log P: 2.7588592
• 摩尔折射率: 117.8753 cm^3
• 极化性: 42.68115 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.59
• LOG S: -3.27
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5