3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase编号: 17720
• 分子式: C12H13NO4
• 平均质量: 235.23592
• 单一同位素质量: 235.0844579
• SMILES: C1(=NOC(C1)(C(=O)O)C)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1C1=NOC(C1)(C)C(=O)O
• InChI: InChI=1S/C12H13NO4/c1-12(11(14)15)7-9(13-17-12)8-5-3-4-6-10(8)16-2/h3-6H,7H2,1-2H3,(H,14,15)
• InChIKey: RZPURKNJWQOWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-5-methyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC传统名: 3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
• 别名: 3-(2-Methoxy-phenyl)-5-methyl-4,5-dihydro-isoxazole-5-carboxylic acid

登记号

• MDL号: MFCD06753284
• PubChem SID: 160981027
• PubChem CID: 3164163

理论计算性质

• Acid pKa: 3.6040661
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2757222
• LogD (pH = 7.4): -1.5832628
• Log P: 1.2742655
• 摩尔折射率: 59.9115 cm^3
• 极化性: 23.295376 Å^3
• 极化表面积: 68.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false