(E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 2-bromobenzoate

• ChemBase编号: 193195
• 分子式: C27H23BrN2O6
• 平均质量: 551.38532
• 单一同位素质量: 550.07394847
• SMILES: C(=N\OC(=O)c1c(Br)cccc1)(/c1c2cc(c(cc2ccn1)OC)OC)\c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C(=N\OC(=O)c1ccccc1Br)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C27H23BrN2O6/c1-32-21-10-9-17(14-22(21)33-2)25(30-36-27(31)18-7-5-6-8-20(18)28)26-19-15-24(35-4)23(34-3)13-16(19)11-12-29-26/h5-15H,1-4H3/b30-25+
• InChIKey: DJRSUYYYHVRWAX-QCWLDUFUSA-N

名称和登记号

名称

• IUPAC标准名: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 2-bromobenzoate
• IUPAC传统名: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 2-bromobenzoate

登记号

• PubChem SID: 164249105
• PubChem CID: 5579961

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.93113
• LogD (pH = 7.4): 5.934821
• Log P: 5.9348683
• 摩尔折射率: 137.6741 cm^3
• 极化性: 54.04153 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