(E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino benzoate

• ChemBase编号: 193410
• 分子式: C27H24N2O6
• 平均质量: 472.48926
• 单一同位素质量: 472.1634365
• SMILES: C(=N\OC(=O)c1ccccc1)(/c1c2cc(c(cc2ccn1)OC)OC)\c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C(=N\OC(=O)c1ccccc1)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C27H24N2O6/c1-31-21-11-10-19(15-22(21)32-2)25(29-35-27(30)17-8-6-5-7-9-17)26-20-16-24(34-4)23(33-3)14-18(20)12-13-28-26/h5-16H,1-4H3/b29-25+
• InChIKey: PWYOLDPRJSMSOC-XLVZBRSZSA-N

名称和登记号

名称

• IUPAC标准名: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino benzoate
• IUPAC传统名: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino benzoate

登记号

• PubChem SID: 164249320
• PubChem CID: 5580529

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.1623745
• LogD (pH = 7.4): 5.1660686
• Log P: 5.1661158
• 摩尔折射率: 130.0513 cm^3
• 极化性: 51.313164 Å^3
• 极化表面积: 88.47 Å^2
• 可自由旋转的化学键: 9
• 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