6,7-dimethoxy-3,3-dimethyl-1-(4-methylphenyl)-3,4-dihydroisoquinoline

• ChemBase编号: 185494
• 分子式: C20H23NO2
• 平均质量: 309.40212
• 单一同位素质量: 309.17287898
• SMILES: C1(=NC(Cc2c1cc(c(c2)OC)OC)(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1cc2c(cc1OC)CC(N=C2c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C20H23NO2/c1-13-6-8-14(9-7-13)19-16-11-18(23-5)17(22-4)10-15(16)12-20(2,3)21-19/h6-11H,12H2,1-5H3
• InChIKey: CIJPBFVBJLEUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3,3-dimethyl-1-(4-methylphenyl)-3,4-dihydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-3,3-dimethyl-1-(4-methylphenyl)-4H-isoquinoline

登记号

• PubChem SID: 164241404
• PubChem CID: 929013

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.166737
• LogD (pH = 7.4): 4.594653
• Log P: 4.6040554
• 摩尔折射率: 93.9215 cm^3
• 极化性: 35.83996 Å^3
• 极化表面积: 30.82 Å^2
• 可自由旋转的化学键: 3
• 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