methyl 3-(2,5,6-trimethoxypyridin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

• ChemBase编号: 102023
• 分子式: C13H16N2O6
• 平均质量: 296.27594
• 单一同位素质量: 296.10083624
• SMILES: c1(c(nc(c(c1)OC)OC)OC)C1=NOC(C1)C(=O)OC
• Canonical SMILES: COC(=O)C1ON=C(C1)c1cc(OC)c(nc1OC)OC
• InChI: InChI=1S/C13H16N2O6/c1-17-9-5-7(11(18-2)14-12(9)19-3)8-6-10(21-15-8)13(16)20-4/h5,10H,6H2,1-4H3
• InChIKey: JZJKZZCXYFTQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,5,6-trimethoxypyridin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
• IUPAC传统名: methyl 3-(2,5,6-trimethoxypyridin-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
• 别名: Methyl 3-(2,5,6-trimethoxypyridin-3-yl)-4,5-dihydroisoxazole-5-carboxylate

登记号

• PubChem SID: 162105687
• PubChem CID: 71300177

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1904143
• LogD (pH = 7.4): 1.190734
• Log P: 1.1907381
• 摩尔折射率: 71.3638 cm^3
• 极化性: 27.808159 Å^3
• 极化表面积: 88.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%