5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-methoxyphenol

• ChemBase编号: 187867
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H23NO4/c1-22-17-5-4-13(8-16(17)21)11-20-7-6-14-9-18(23-2)19(24-3)10-15(14)12-20/h4-5,8-10,21H,6-7,11-12H2,1-3H3
• InChIKey: PLFGRBPWZRSCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-2-methoxyphenol
• IUPAC传统名: 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol

登记号

• PubChem SID: 164243777
• PubChem CID: 792291

理论计算性质

• Acid pKa: 9.852371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5288496
• LogD (pH = 7.4): 2.7911954
• Log P: 2.902425
• 摩尔折射率: 93.8934 cm^3
• 极化性: 36.158806 Å^3
• 极化表面积: 51.16 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: Rare Genuine Natural Compounds