methyl 4-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoate

• ChemBase编号: 120621
• 分子式: C12H13NO5
• 平均质量: 251.23532
• 单一同位素质量: 251.07937252
• SMILES: C1(=O)NCC(O1)COc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)OCC1CNC(=O)O1
• InChI: InChI=1S/C12H13NO5/c1-16-11(14)8-2-4-9(5-3-8)17-7-10-6-13-12(15)18-10/h2-5,10H,6-7H2,1H3,(H,13,15)
• InChIKey: YNAGFUQOMIAQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoate
• IUPAC传统名: methyl 4-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoate
• 别名: methyl 4-((2-oxooxazolidin-5-yl)methoxy)benzoate

登记号

• PubChem SID: 162214974
• PubChem CID: 2771943

理论计算性质

• Acid pKa: 12.238783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3484474
• LogD (pH = 7.4): 1.348442
• Log P: 1.3484476
• 摩尔折射率: 61.2649 cm^3
• 极化性: 24.059898 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true