2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 860720
• Molecular Formular: C11H8FNO4
• Molecular Mass: 237.1839232
• Monoisotopic Mass: 237.04373596
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)O
• InChI: InChI=1S/C11H8FNO4/c12-7-2-1-3-8(4-7)16-6-10-13-9(5-17-10)11(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: ZGJDYVSWCBYCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9229705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15767778
• LogD (pH = 7.4): -1.4603318
• Log P: 1.7412406
• Molar Refractivity: 54.2708 cm^3
• Polarizability: 20.627703 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -1.96
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 4