2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-phenylacetamide

• ChemBase编号: 215743
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)CC(=O)Nc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c1-14-17-12-19(25-3)18(24-2)11-15(17)9-10-22(14)13-20(23)21-16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,21,23)
• InChIKey: GOTRUJXLSUACBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-N-phenylacetamide
• IUPAC传统名: 2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide

登记号

• PubChem SID: 164271653
• PubChem CID: 16406301

理论计算性质

• Acid pKa: 13.500339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0095131
• LogD (pH = 7.4): 2.9258275
• Log P: 2.9680488
• 摩尔折射率: 99.6174 cm^3
• 极化性: 37.919624 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds