2-[(2,4-dimethoxy-3-methylphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 187819
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c1(c(c(c(cc1)OC)C)OC)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C21H27NO4/c1-14-18(23-2)7-6-16(21(14)26-5)12-22-9-8-15-10-19(24-3)20(25-4)11-17(15)13-22/h6-7,10-11H,8-9,12-13H2,1-5H3
• InChIKey: ILJTXKNIYLUOKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[(2,4-dimethoxy-3-methylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164243729
• PubChem CID: 1377320

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9583861
• LogD (pH = 7.4): 3.3860674
• Log P: 3.5617406
• 摩尔折射率: 103.4169 cm^3
• 极化性: 39.837288 Å^3
• 极化表面积: 40.16 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