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

• ChemBase编号: 215763
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1CCc2c(C1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H27NO5/c1-14-18-13-21(28-5)20(27-4)10-15(18)8-9-23(14)22(24)11-16-6-7-17(25-2)12-19(16)26-3/h6-7,10,12-14H,8-9,11H2,1-5H3
• InChIKey: QTRQSGHOKWYSQL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271673
• PubChem CID: 16406319

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8016553
• LogD (pH = 7.4): 2.8016553
• Log P: 2.8016553
• 摩尔折射率: 107.175 cm^3
• 极化性: 41.51931 Å^3
• 极化表面积: 57.23 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