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

• ChemBase编号: 193014
• 分子式: C27H23FN2O6
• 平均质量: 490.4797232
• 单一同位素质量: 490.15401469
• SMILES: C(=N\OC(=O)c1ccc(cc1)F)(/c1c2cc(c(cc2ccn1)OC)OC)\c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C(=N\OC(=O)c1ccc(cc1)F)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C27H23FN2O6/c1-32-21-10-7-18(14-22(21)33-2)25(30-36-27(31)16-5-8-19(28)9-6-16)26-20-15-24(35-4)23(34-3)13-17(20)11-12-29-26/h5-15H,1-4H3/b30-25+
• InChIKey: QSRSDKWPHVFOLI-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 4-fluorobenzoate
• IUPAC传统名: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 4-fluorobenzoate

登记号

• PubChem SID: 164248924
• PubChem CID: 5579912

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.305079
• LogD (pH = 7.4): 5.30877
• Log P: 5.3088174
• 摩尔折射率: 130.2677 cm^3
• 极化性: 50.979603 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