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

• ChemBase编号: 193306
• 分子式: C28H26N2O6
• 平均质量: 486.51584
• 单一同位素质量: 486.17908656
• SMILES: C(=N\OC(=O)c1c(C)cccc1)(/c1c2cc(c(cc2ccn1)OC)OC)\c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C(=N\OC(=O)c1ccccc1C)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H26N2O6/c1-17-8-6-7-9-20(17)28(31)36-30-26(19-10-11-22(32-2)23(15-19)33-3)27-21-16-25(35-5)24(34-4)14-18(21)12-13-29-27/h6-16H,1-5H3/b30-26+
• InChIKey: XVOYQETVRKGIKG-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 2-methylbenzoate
• IUPAC传统名: (E)-[(6,7-dimethoxyisoquinolin-1-yl)(3,4-dimethoxyphenyl)methylidene]amino 2-methylbenzoate

登记号

• PubChem SID: 164249216
• PubChem CID: 5579981

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.6757946
• LogD (pH = 7.4): 5.6794896
• Log P: 5.679537
• 摩尔折射率: 135.0925 cm^3
• 极化性: 53.078915 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