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

• ChemBase编号: 467969
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(CN(C(=O)c2ccc(n3cncc3)cc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C22H24N4O/c1-24-14-19-6-4-3-5-18(19)13-21(24)15-25(2)22(27)17-7-9-20(10-8-17)26-12-11-23-16-26/h3-12,16,21H,13-15H2,1-2H3
• InChIKey: GDNCMQFPNRIGJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18445426
• LogD (pH = 7.4): 2.3390443
• Log P: 2.877176
• 摩尔折射率: 118.4897 cm^3
• 极化性: 41.705635 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4