ethyl 6,7-dimethoxyisoquinoline-3-carboxylate

• ChemBase编号: 799037
• 分子式: C14H15NO4
• 平均质量: 261.2732
• 单一同位素质量: 261.10010797
• SMILES: c1(cc2c(cc1OC)cc(nc2)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1ncc2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C14H15NO4/c1-4-19-14(16)11-5-9-6-12(17-2)13(18-3)7-10(9)8-15-11/h5-8H,4H2,1-3H3
• InChIKey: ZJPXZSQGJBLSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6,7-dimethoxyisoquinoline-3-carboxylate
• IUPAC传统名: ethyl 6,7-dimethoxyisoquinoline-3-carboxylate
• 别名: ethyl 6,7-dimethoxyisoquinoline-3-carboxylate

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9736966
• LogD (pH = 7.4): 1.9758158
• Log P: 1.9758428
• 摩尔折射率: 69.6796 cm^3
• 极化性: 28.238989 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%