ethyl 2-(cyanomethyl)-4-methylquinoline-3-carboxylate

• ChemBase编号: 253206
• 分子式: C15H14N2O2
• 平均质量: 254.28386
• 单一同位素质量: 254.1055277
• SMILES: c1(c(c2c(nc1CC#N)cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(CC#N)nc2c(c1C)cccc2
• InChI: InChI=1S/C15H14N2O2/c1-3-19-15(18)14-10(2)11-6-4-5-7-12(11)17-13(14)8-9-16/h4-7H,3,8H2,1-2H3
• InChIKey: NWEQJKBEJLDPPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(cyanomethyl)-4-methylquinoline-3-carboxylate
• IUPAC传统名: ethyl 2-(cyanomethyl)-4-methylquinoline-3-carboxylate
• 别名: ethyl 2-(cyanomethyl)-4-methylquinoline-3-carboxylate

登记号

• MDL号: MFCD09040387
• PubChem SID: 164309116
• PubChem CID: 16227694

理论计算性质

• Acid pKa: 11.252969
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0851123
• LogD (pH = 7.4): 3.0860796
• Log P: 3.0861542
• 摩尔折射率: 71.7093 cm^3
• 极化性: 28.49561 Å^3
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.601

产品相关信息

• 纯度: 95%