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

• ChemBase编号: 189057
• 分子式: C30H27NO3
• 平均质量: 449.54028
• 单一同位素质量: 449.19909373
• SMILES: n1c(c2c(cc1c1cc(c(cc1)OC)C)cc(c(c2)OC)OC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COc1cc2cc(nc(c2cc1OC)Cc1cccc2c1cccc2)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C30H27NO3/c1-19-14-22(12-13-28(19)32-2)26-16-23-17-29(33-3)30(34-4)18-25(23)27(31-26)15-21-10-7-9-20-8-5-6-11-24(20)21/h5-14,16-18H,15H2,1-4H3
• InChIKey: JOKPVDWBAZMIFW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244967
• PubChem CID: 1552892

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.544468
• LogD (pH = 7.4): 6.769903
• Log P: 6.7737203
• 摩尔折射率: 135.3099 cm^3
• 极化性: 56.285557 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 6
• 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