3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline

• ChemBase编号: 201825
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: n1c(cc2c(c1CC)cc(c(c2)OC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc(CC)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23NO4/c1-6-16-15-12-21(26-5)20(25-4)11-14(15)9-17(22-16)13-7-8-18(23-2)19(10-13)24-3/h7-12H,6H2,1-5H3
• InChIKey: ZPFSDHHSBZSESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-ethyl-6,7-dimethoxyisoquinoline

登记号

• PubChem SID: 164257735
• PubChem CID: 1119276

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3407393
• LogD (pH = 7.4): 3.960658
• Log P: 3.9793468
• 摩尔折射率: 100.1867 cm^3
• 极化性: 41.597305 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: Derivatives & analogs of Natural Compounds