ethyl 2-[(2-ethoxy-2-oxoethyl)amino]pyridine-3-carboxylate

• ChemBase编号: 163770
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: c1cnc(c(c1)C(=O)OCC)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNc1ncccc1C(=O)OCC
• InChI: InChI=1S/C12H16N2O4/c1-3-17-10(15)8-14-11-9(6-5-7-13-11)12(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)
• InChIKey: MCVBVLULRACASZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(2-ethoxy-2-oxoethyl)amino]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[(2-ethoxy-2-oxoethyl)amino]pyridine-3-carboxylate
• 别名: 2-[(2-Ethoxy-2-oxoethyl)amino]-3-pyridinecarboxylic Acid Ethyl Ester; Ethyl 2-(Ethylcarboxymethylamino)nicotinate; 2-(Carboxymethylamino) Nicotinic Acid Diethyl Ester

登记号

• PubChem SID: 162257905
• PubChem CID: 60810683

理论计算性质

• Acid pKa: 18.413225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8136599
• LogD (pH = 7.4): 1.8137778
• Log P: 1.8137792
• 摩尔折射率: 66.7846 cm^3
• 极化性: 25.020779 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid