1,3-diethyl 2-[3-oxo-1,3-bis(pyridin-3-yl)propyl]propanedioate

• ChemBase编号: 168461
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1cncc(c1)C(=O)CC(C(C(=O)OCC)C(=O)OCC)c1cccnc1
• Canonical SMILES: CCOC(=O)C(C(c1cccnc1)CC(=O)c1cccnc1)C(=O)OCC
• InChI: InChI=1S/C20H22N2O5/c1-3-26-19(24)18(20(25)27-4-2)16(14-7-5-9-21-12-14)11-17(23)15-8-6-10-22-13-15/h5-10,12-13,16,18H,3-4,11H2,1-2H3
• InChIKey: RUJCBAJLYXAKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2-[3-oxo-1,3-bis(pyridin-3-yl)propyl]propanedioate
• IUPAC传统名: 1,3-diethyl 2-[3-oxo-1,3-bis(pyridin-3-yl)propyl]propanedioate
• 别名: 2-(3-Oxo-1,3-di-3-pyridinylpropyl)propanedioic Acid 1,3-Diethyl Ester; Ethyl 2-Carboethoxy-5-oxo-3,5-di(3-pyridyl)pentanoate

登记号

• CAS号: 200571-36-4
• PubChem SID: 162262593
• PubChem CID: 10893972

理论计算性质

• Acid pKa: 13.638247
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4324638
• LogD (pH = 7.4): 1.5245662
• Log P: 1.5258858
• 摩尔折射率: 97.612 cm^3
• 极化性: 38.156437 Å^3
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMF; Methanol
• 外观: Off-White Solid
• 熔点: 78°C