5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

• ChemBase编号: 283607
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: C1(=NOC(C1)c1ccc(C(C)(C)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1=NOC(C1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)10-6-4-9(5-7-10)12-8-11(13(16)17)15-18-12/h4-7,12H,8H2,1-3H3,(H,16,17)
• InChIKey: LLUPASSRPCMCLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
• IUPAC传统名: 5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
• 别名: 5-(4-tert-butylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

登记号

• MDL号: MFCD09859238
• PubChem SID: 180669138
• PubChem CID: 25248298

理论计算性质

• Acid pKa: 3.3953972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6287805
• LogD (pH = 7.4): 0.31682682
• Log P: 3.7209527
• 摩尔折射率: 67.3827 cm^3
• 极化性: 26.185352 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.325

产品相关信息

• 纯度: 95%