3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid

• ChemBase编号: 4540
• 分子式: C11H10F3NO3
• 平均质量: 261.1972096
• 单一同位素质量: 261.06127785
• SMILES: c1cc(c(cc1)C(F)(F)F)/C=N/OCCC(=O)O
• Canonical SMILES: OC(=O)CCO/N=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+
• InChIKey: NBNFAYOWJREHBN-VIZOYTHASA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid
• IUPAC传统名: 3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid
• 别名: 3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

登记号

• PubChem SID: 160967972; 99443356
• PubChem CID: 10400412

理论计算性质

JChem

• Acid pKa: 3.8678453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0228589
• LogD (pH = 7.4): -0.5671266
• Log P: 2.5617585
• 摩尔折射率: 57.7037 cm^3
• 极化性: 20.959867 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.57
• LOG S: -3.52
• 溶解度: 7.91e-02 g/l

详细说明

DrugBank - DB06885

Drug information: experimental