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

• ChemBase编号: 181294
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: n1c(cc2c(c1C)cc(c(c2)OC)OC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc(C)c2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H21NO4/c1-12-15-11-20(25-5)19(24-4)10-14(15)8-16(21-12)13-6-7-17(22-2)18(9-13)23-3/h6-11H,1-5H3
• InChIKey: PIHFLCZIKJMZFE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237204
• PubChem CID: 767418

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5120318
• LogD (pH = 7.4): 3.251546
• Log P: 3.278811
• 摩尔折射率: 95.5598 cm^3
• 极化性: 39.751526 Å^3
• 极化表面积: 49.81 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: Rare Derivatives of Natural Compounds