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

• ChemBase编号: 193506
• 分子式: C28H25BrN2O7
• 平均质量: 581.4113
• 单一同位素质量: 580.08451315
• SMILES: C(=N\OC(=O)c1cc(c(cc1)OC)Br)(\c1c2cc(c(cc2ccn1)OC)OC)/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)/C(=N/OC(=O)c1ccc(c(c1)Br)OC)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C28H25BrN2O7/c1-33-21-8-7-18(12-20(21)29)28(32)38-31-26(17-6-9-22(34-2)23(14-17)35-3)27-19-15-25(37-5)24(36-4)13-16(19)10-11-30-27/h6-15H,1-5H3/b31-26-
• InChIKey: HWRYZZWCOOLNEK-ZXPTYKNPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249416
• PubChem CID: 6869248

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 5.7734585
• LogD (pH = 7.4): 5.7771497
• Log P: 5.777197
• 摩尔折射率: 144.1373 cm^3
• 极化性: 56.589157 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