2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]acetamide

• ChemBase编号: 395673
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: N1(C(CN(C(=O)Cc2cc(c(cc2)O)Cl)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Cc1ccc(c(c1)Cl)O)C
• InChI: InChI=1S/C20H23ClN2O2/c1-22-12-16-6-4-3-5-15(16)11-17(22)13-23(2)20(25)10-14-7-8-19(24)18(21)9-14/h3-9,17,24H,10-13H2,1-2H3
• InChIKey: HHZHVAJVZXHJKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.210669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0539576
• LogD (pH = 7.4): 2.6931071
• Log P: 2.8317459
• 摩尔折射率: 101.3784 cm^3
• 极化性: 39.138496 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.68
• LOG S: -3.52
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4