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

• ChemBase编号: 214470
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H25NO5/c1-24-17-6-5-15(18(12-17)25-2)11-21(23)22-8-7-14-9-19(26-3)20(27-4)10-16(14)13-22/h5-6,9-10,12H,7-8,11,13H2,1-4H3
• InChIKey: AHXOPZQRKUFHFV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270380
• PubChem CID: 4967657

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.38508
• LogD (pH = 7.4): 2.38508
• Log P: 2.38508
• 摩尔折射率: 102.7562 cm^3
• 极化性: 39.680984 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: Rare Derivatives of Natural Compounds