1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline

• ChemBase编号: 180788
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: c1(c2c(cc(c(c2)OC)OC)cc(n1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cc1nc(C)cc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C21H23NO4/c1-13-8-15-11-20(25-4)21(26-5)12-16(15)17(22-13)9-14-6-7-18(23-2)19(10-14)24-3/h6-8,10-12H,9H2,1-5H3
• InChIKey: XVMRBCIOZSHWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-methylisoquinoline

登记号

• PubChem SID: 164236698
• PubChem CID: 429443

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.09084
• LogD (pH = 7.4): 3.139488
• Log P: 3.2114453
• 摩尔折射率: 100.109 cm^3
• 极化性: 40.13141 Å^3
• 极化表面积: 49.81 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