(5R)-5-(methoxymethyl)-3-{4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl}-1,3-oxazolidin-2-one

• ChemBase ID: 126055
• Molecular Formular: C15H18F3NO5
• Molecular Mass: 349.3023296
• Monoisotopic Mass: 349.11370734
• SMILES: O=C1O[C@H](CN1c1ccc(OCC[C@@H](O)C(F)(F)F)cc1)COC
• Canonical SMILES: COC[C@H]1CN(C(=O)O1)c1ccc(cc1)OCC[C@H](C(F)(F)F)O
• InChI: InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1
• InChIKey: IALVDLPLCLFBCF-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-(methoxymethyl)-3-{4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl}-1,3-oxazolidin-2-one
• IUPAC Traditional name: befloxatone
• Synonyms: Befloxatone

Database IDs

• CAS Number: 134564-82-2
• PubChem SID: 162220396
• PubChem CID: 60824
• CHEMBL: 416578
• Chemspider ID: 54811
• Wikipedia Title: Befloxatone

CALCULATED PROPERTIES

• Acid pKa: 11.332054
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7626292
• LogD (pH = 7.4): 1.7625791
• Log P: 1.7626297
• Molar Refractivity: 77.1464 cm^3
• Polarizability: 29.583471 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true