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

• ChemBase编号: 283601
• 分子式: C10H7F2NO3
• 平均质量: 227.1642864
• 单一同位素质量: 227.03939953
• SMILES: C1(=NOC(C1)c1cc(c(cc1)F)F)C(=O)O
• Canonical SMILES: OC(=O)C1=NOC(C1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H7F2NO3/c11-6-2-1-5(3-7(6)12)9-4-8(10(14)15)13-16-9/h1-3,9H,4H2,(H,14,15)
• InChIKey: WIFXKNNOSGOZBW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10001545
• PubChem SID: 180669132
• PubChem CID: 25248673

理论计算性质

• Acid pKa: 2.947945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04848658
• LogD (pH = 7.4): -1.019155
• Log P: 2.4613004
• 摩尔折射率: 49.1496 cm^3
• 极化性: 18.532495 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.715

产品相关信息

• 纯度: 95%