2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 861886
• 分子式: C13H13NO5
• 平均质量: 263.24602
• 单一同位素质量: 263.07937252
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)O
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)O
• InChI: InChI=1S/C13H13NO5/c1-8-3-4-10(11(5-8)17-2)18-7-12-14-9(6-19-12)13(15)16/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: JYURJEKOGJBRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 2-(2-methoxy-4-methylphenoxymethyl)-1,3-oxazole-4-carboxylic acid
• 别名: 2-[(2-methoxy-4-methylphenoxy)methyl]-1,3-oxazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9229705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37072584
• LogD (pH = 7.4): -1.2472837
• Log P: 1.9542888
• 摩尔折射率: 65.5588 cm^3
• 极化性: 25.13834 Å^3
• 极化表面积: 81.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.3
• 极化表面积: 81.79 Å^2
• 可自由旋转的化学键: 5