3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-(naphthalen-1-ylmethyl)isoquinoline

• ChemBase编号: 189140
• 分子式: C30H27NO4
• 平均质量: 465.53968
• 单一同位素质量: 465.19400835
• SMILES: n1c(c2c(cc1c1cc(c(cc1)OC)OC)cc(c(c2)OC)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc2cc(nc(c2cc1OC)Cc1cccc2c1cccc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H27NO4/c1-32-27-13-12-21(16-28(27)33-2)25-15-22-17-29(34-3)30(35-4)18-24(22)26(31-25)14-20-10-7-9-19-8-5-6-11-23(19)20/h5-13,15-18H,14H2,1-4H3
• InChIKey: VIBVGNRIVRXJSS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245050
• PubChem CID: 1789447

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.907319
• LogD (pH = 7.4): 6.0995126
• Log P: 6.1026278
• 摩尔折射率: 136.7319 cm^3
• 极化性: 56.976486 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds