N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 865029
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C22H24N4O/c1-25-15-19-10-6-5-9-18(19)13-20(25)14-24-21(27)16-26-12-11-23-22(26)17-7-3-2-4-8-17/h2-12,20H,13-16H2,1H3,(H,24,27)
• InChIKey: PZXQGQSPRWGPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.520843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19368307
• LogD (pH = 7.4): 2.4110153
• Log P: 2.840712
• 摩尔折射率: 117.4261 cm^3
• 极化性: 41.921337 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5