2-hydroxy-N,3-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]benzamide

• ChemBase编号: 542437
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)N(CC2N(Cc3c(C2)cccc3)C)C)c(c(ccc1)C)O
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C20H24N2O2/c1-14-7-6-10-18(19(14)23)20(24)22(3)13-17-11-15-8-4-5-9-16(15)12-21(17)2/h4-10,17,23H,11-13H2,1-3H3
• InChIKey: IKPGVXZENBGWCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.604422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8461587
• LogD (pH = 7.4): 3.5062923
• Log P: 3.7108133
• 摩尔折射率: 97.5634 cm^3
• 极化性: 36.9728 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3