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

• ChemBase编号: 193112
• 分子式: C26H23N3O6
• 平均质量: 473.47732
• 单一同位素质量: 473.15868547
• SMILES: C(=N\OC(=O)c1cnccc1)(\c1c2cc(c(cc2ccn1)OC)OC)/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C(=N/OC(=O)c1cccnc1)/c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C26H23N3O6/c1-31-20-8-7-17(13-21(20)32-2)24(29-35-26(30)18-6-5-10-27-15-18)25-19-14-23(34-4)22(33-3)12-16(19)9-11-28-25/h5-15H,1-4H3/b29-24-
• InChIKey: UBAKJJZPNPUASP-OLFWJLLRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249022
• PubChem CID: 6875743

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.9431362
• LogD (pH = 7.4): 3.9483762
• Log P: 3.9484432
• 摩尔折射率: 127.8944 cm^3
• 极化性: 50.420567 Å^3
• 极化表面积: 101.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds