methyl 5-[5-(methoxycarbonyl)-2-methyl-1,2-oxazolidin-3-yl]pyridine-3-carboxylate

• ChemBase编号: 173932
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: c1(cncc(c1)C1N(OC(C1)C(=O)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)C1ON(C(C1)c1cncc(c1)C(=O)OC)C
• InChI: InChI=1S/C13H16N2O5/c1-15-10(5-11(20-15)13(17)19-3)8-4-9(7-14-6-8)12(16)18-2/h4,6-7,10-11H,5H2,1-3H3
• InChIKey: HFYIQESXTHEYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-(methoxycarbonyl)-2-methyl-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-[5-(methoxycarbonyl)-2-methyl-1,2-oxazolidin-3-yl]pyridine-3-carboxylate
• 别名: N-Methyl-3-[3-(5-methoxycarbonylpyridyl)-5-isoxazolecarboxylic Acid Methyl Ester

登记号

• CAS号: 1159977-50-0
• PubChem SID: 164229842
• PubChem CID: 46782276

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09744481
• LogD (pH = 7.4): 0.09754637
• Log P: 0.097547665
• 摩尔折射率: 68.5869 cm^3
• 极化性: 27.245625 Å^3
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Pale Brown Oil