1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

• ChemBase编号: 188628
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: n1c(c2c(cc1c1ccc(cc1)OC)cc(c(c2)OC)OC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2cc(OC)c(cc2c(n1)Cc1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C27H27NO5/c1-29-20-9-7-18(8-10-20)22-14-19-15-26(32-4)27(33-5)16-21(19)23(28-22)12-17-6-11-24(30-2)25(13-17)31-3/h6-11,13-16H,12H2,1-5H3
• InChIKey: KJMWDAPBLSMPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
• IUPAC传统名: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

登记号

• PubChem SID: 164244538
• PubChem CID: 1781287

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.71645
• LogD (pH = 7.4): 4.9514494
• Log P: 4.9554796
• 摩尔折射率: 126.7449 cm^3
• 极化性: 51.865734 Å^3
• 极化表面积: 59.04 Å^2
• 可自由旋转的化学键: 8
• 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