2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 212941
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)CC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H23NO4/c1-23-17-6-4-14(5-7-17)18(22)13-21-9-8-15-10-19(24-2)20(25-3)11-16(15)12-21/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: NXBCZACRBYRVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-1-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methoxyphenyl)ethanone

登记号

• PubChem SID: 164268851
• PubChem CID: 4966249

理论计算性质

• Acid pKa: 17.191849
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1246126
• LogD (pH = 7.4): 2.6982446
• Log P: 2.7137396
• 摩尔折射率: 97.2016 cm^3
• 极化性: 37.448925 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 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