4,5-dimethyl-2-phenyl-1,3-oxazole

• ChemBase ID: 79644
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: n1c(c2ccccc2)oc(c1C)C
• Canonical SMILES: Cc1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H11NO/c1-8-9(2)13-11(12-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: WPEBMUGUTWAODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-phenyl-1,3-oxazole
• IUPAC Traditional name: 4,5-dimethyl-2-phenyl-1,3-oxazole
• Synonyms: 4,5-dimethyl-2-phenyl-1,3-oxazole

Database IDs

• MDL Number: MFCD00114928
• PubChem SID: 162044407
• PubChem CID: 2775283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.270823
• LogD (pH = 7.4): 2.2708387
• Log P: 2.270839
• Molar Refractivity: 61.6102 cm^3
• Polarizability: 20.124025 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true