5-[4-(benzyloxy)phenyl](4,5-13C2,3-15N)-1,3-oxazolidin-2-one

• ChemBase ID: 161872
• Molecular Formular: C16H15NO3
• Molecular Mass: 272.27391857
• Monoisotopic Mass: 272.10893791
• SMILES: c1cccc(c1)COc1ccc(cc1)[13CH]1OC(=O)[15NH][13CH2]1
• Canonical SMILES: O=C1[15NH][13CH2][13CH](O1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H15NO3/c18-16-17-10-15(20-16)13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,17,18)/i10+1,15+1,17+1
• InChIKey: QFDVKHYDKDBVHD-RNXOINPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(benzyloxy)phenyl](4,5-^1^3C₂,3-^1^5N)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-[4-(benzyloxy)phenyl](4,5-^1^3C₂,3-^1^5N)-1,3-oxazolidin-2-one
• Synonyms: 5-(4'-Benzyloxyphenyl)-[4,5-di-13C,3-15N]-2-oxazolidone

Database IDs

• PubChem SID: 162256007
• PubChem CID: 45038311

CALCULATED PROPERTIES

• Acid pKa: 12.596919
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9921958
• LogD (pH = 7.4): 2.9921935
• Log P: 2.992196
• Molar Refractivity: 74.3758 cm^3
• Polarizability: 29.124424 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid