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

• ChemBase编号: 193255
• 分子式: C28H26N2O7
• 平均质量: 502.51524
• 单一同位素质量: 502.17400118
• SMILES: C(=N\OC(=O)c1ccc(cc1)OC)(/c1c2cc(c(cc2ccn1)OC)OC)\c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)O/N=C(/c1nccc2c1cc(OC)c(c2)OC)\c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H26N2O7/c1-32-20-9-6-17(7-10-20)28(31)37-30-26(19-8-11-22(33-2)23(15-19)34-3)27-21-16-25(36-5)24(35-4)14-18(21)12-13-29-27/h6-16H,1-5H3/b30-26+
• InChIKey: QGIGJNFCZFHDGJ-URGPHPNLSA-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-methoxybenzoate
• IUPAC传统名: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 4-methoxybenzoate

登记号

• PubChem SID: 164249165
• PubChem CID: 5579975

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 5.004704
• LogD (pH = 7.4): 5.008397
• Log P: 5.0084443
• 摩尔折射率: 136.5145 cm^3
• 极化性: 53.83269 Å^3
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 10
• 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