ethyl 3-(dimethyl-1,2-oxazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate

• ChemBase编号: 225650
• 分子式: C16H19NO7
• 平均质量: 337.32456
• 单一同位素质量: 337.11615195
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1c(onc1C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1c(C)noc1C)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C16H19NO7/c1-4-22-13(20)6-11(14-8(2)17-24-9(14)3)16-15(21)12(19)5-10(7-18)23-16/h5,11,18,21H,4,6-7H2,1-3H3
• InChIKey: FOGWVGZCAOCTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(dimethyl-1,2-oxazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate
• IUPAC传统名: ethyl 3-(dimethyl-1,2-oxazol-4-yl)-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

登记号

• PubChem SID: 164281560
• PubChem CID: 71753429

理论计算性质

• Acid pKa: 8.753378
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.045107313
• LogD (pH = 7.4): 0.026566187
• Log P: 0.045395657
• 摩尔折射率: 87.1427 cm^3
• 极化性: 31.825533 Å^3
• 极化表面积: 119.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds