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

• ChemBase编号: 188670
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: n1c(cc2c(c1CC)cc(c(c2)OC)OC)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(CC)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23NO3/c1-6-17-16-12-21(25-5)20(24-4)11-15(16)10-18(22-17)14-7-8-19(23-3)13(2)9-14/h7-12H,6H2,1-5H3
• InChIKey: IWBGSZKROQWPJQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244580
• PubChem CID: 904608

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.945273
• LogD (pH = 7.4): 4.6276326
• Log P: 4.6504393
• 摩尔折射率: 98.7647 cm^3
• 极化性: 40.88204 Å^3
• 极化表面积: 40.58 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: Derivatives & analogs of Natural Compounds