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

• ChemBase编号: 189168
• 分子式: C30H27NO3
• 平均质量: 449.54028
• 单一同位素质量: 449.19909373
• SMILES: c1(nc(cc2c1cc(c(c2)OC)OC)c1ccc(cc1)OCC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCOc1ccc(cc1)c1cc2cc(OC)c(cc2c(n1)Cc1cccc2c1cccc2)OC
• InChI: InChI=1S/C30H27NO3/c1-4-34-24-14-12-21(13-15-24)27-17-23-18-29(32-2)30(33-3)19-26(23)28(31-27)16-22-10-7-9-20-8-5-6-11-25(20)22/h5-15,17-19H,4,16H2,1-3H3
• InChIKey: MCSNZEZSLJVEHL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245078
• PubChem CID: 1585511

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.388727
• LogD (pH = 7.4): 6.6133084
• Log P: 6.617107
• 摩尔折射率: 135.0173 cm^3
• 极化性: 56.36732 Å^3
• 极化表面积: 40.58 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