6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)-1-methylisoquinoline

• ChemBase编号: 189362
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: n1c(cc2c(c1C)cc(c(c2)OC)OC)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(C)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H21NO3/c1-12-8-14(6-7-18(12)22-3)17-9-15-10-19(23-4)20(24-5)11-16(15)13(2)21-17/h6-11H,1-5H3
• InChIKey: AKGDZLJJJRKIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)-1-methylisoquinoline
• IUPAC传统名: 6,7-dimethoxy-3-(4-methoxy-3-methylphenyl)-1-methylisoquinoline

登记号

• PubChem SID: 164245272
• PubChem CID: 767413

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.113428
• LogD (pH = 7.4): 3.9167058
• Log P: 3.9499035
• 摩尔折射率: 94.1378 cm^3
• 极化性: 39.035534 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4
• 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