4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione

• ChemBase ID: 183418
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(C2C(=O)CC(=O)CC2c2ccccc2)onc(c1)C
• Canonical SMILES: O=C1CC(=O)C(C(C1)c1ccccc1)c1onc(c1)C
• InChI: InChI=1S/C16H15NO3/c1-10-7-15(20-17-10)16-13(8-12(18)9-14(16)19)11-5-3-2-4-6-11/h2-7,13,16H,8-9H2,1H3
• InChIKey: GZGDWGHQWNZRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione
• IUPAC Traditional name: 4-(3-methyl-1,2-oxazol-5-yl)-5-phenylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 164239328
• PubChem CID: 653689

CALCULATED PROPERTIES

• Acid pKa: 8.311512
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.333767
• LogD (pH = 7.4): 2.284249
• Log P: 2.334441
• Molar Refractivity: 74.1647 cm^3
• Polarizability: 28.139053 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds