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

• ChemBase编号: 630221
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(CN(C(=O)Cc2c(c(OC)ccc2)OC)C)Cc2c(C1)cccc2)C
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C22H28N2O3/c1-23-14-18-9-6-5-8-16(18)12-19(23)15-24(2)21(25)13-17-10-7-11-20(26-3)22(17)27-4/h5-11,19H,12-15H2,1-4H3
• InChIKey: UWRGGBKHNIHNAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.2025
• Log P: 2.7788343
• 摩尔折射率: 107.5191 cm^3
• 极化性: 41.6926 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46303615

Provided by Chembridge

• Log P: 2.6
• LOG S: -4.11
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0