3-{5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl}propanoic acid

• ChemBase ID: 253181
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1(oc(nc1)CCC(=O)O)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)c1cnc(o1)CCC(=O)O)C
• InChI: InChI=1S/C16H19NO3/c1-11(2)9-12-3-5-13(6-4-12)14-10-17-15(20-14)7-8-16(18)19/h3-6,10-11H,7-9H2,1-2H3,(H,18,19)
• InChIKey: VISKHAXVXGLINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl}propanoic acid
• Synonyms: 3-[5-(4-isobutylphenyl)-1,3-oxazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD08729238
• PubChem SID: 164309091
• PubChem CID: 16227675

CALCULATED PROPERTIES

• Acid pKa: 4.5491285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1239738
• LogD (pH = 7.4): 0.3509696
• Log P: 3.119869
• Molar Refractivity: 75.9069 cm^3
• Polarizability: 30.580647 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.406

Product Information

• Purity: 95%