N-(isoquinolin-5-ylmethyl)-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 329658
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-25(15-19-9-5-8-18-14-23-11-10-20(18)19)21(27)16-26-13-12-24-22(26)17-6-3-2-4-7-17/h2-14H,15-16H2,1H3
• InChIKey: JYZWIWJPMZXXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.045954
• LogD (pH = 7.4): 2.6975892
• Log P: 2.7178924
• 摩尔折射率: 115.6172 cm^3
• 极化性: 42.24736 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3