5-[4-(bromomethyl)phenyl]-2-phenyl-1,3-oxazole

• ChemBase ID: 121912
• Molecular Formular: C16H12BrNO
• Molecular Mass: 314.17658
• Monoisotopic Mass: 313.01022601
• SMILES: c1(ncc(o1)c1ccc(cc1)CBr)c1ccccc1
• Canonical SMILES: BrCc1ccc(cc1)c1cnc(o1)c1ccccc1
• InChI: InChI=1S/C16H12BrNO/c17-10-12-6-8-13(9-7-12)15-11-18-16(19-15)14-4-2-1-3-5-14/h1-9,11H,10H2
• InChIKey: QBZWFSZJMZNCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(bromomethyl)phenyl]-2-phenyl-1,3-oxazole
• IUPAC Traditional name: 5-[4-(bromomethyl)phenyl]-2-phenyl-1,3-oxazole
• Synonyms: 5-(4-(bromomethyl)phenyl)-2-phenyloxazole

Database IDs

• PubChem SID: 162216265
• PubChem CID: 911489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2798657
• LogD (pH = 7.4): 4.279871
• Log P: 4.2798715
• Molar Refractivity: 89.7331 cm^3
• Polarizability: 31.922379 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true