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

• ChemBase编号: 772332
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(CN(C(=O)CCc2ccc(cc2)O)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CCc1ccc(cc1)O)C
• InChI: InChI=1S/C21H26N2O2/c1-22-14-18-6-4-3-5-17(18)13-19(22)15-23(2)21(25)12-9-16-7-10-20(24)11-8-16/h3-8,10-11,19,24H,9,12-15H2,1-2H3
• InChIKey: FCHVMWFBMAYLPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.51501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9027736
• LogD (pH = 7.4): 2.6424065
• Log P: 3.0878084
• 摩尔折射率: 101.1746 cm^3
• 极化性: 39.113766 Å^3
• 极化表面积: 43.78 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: 2.64
• LOG S: -3.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5