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

• ChemBase ID: 161868
• Molecular Formular: C17H17NO3
• Molecular Mass: 286.30049857
• Monoisotopic Mass: 286.12458798
• SMILES: c1cccc(c1)COc1ccc(cc1)[13CH]1OC(=O)[15N]([13CH2]1)C
• Canonical SMILES: C[15N]1[13CH2][13CH](OC1=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H17NO3/c1-18-11-16(21-17(18)19)14-7-9-15(10-8-14)20-12-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3/i11+1,16+1,18+1
• InChIKey: KGQQRQORZPLRDN-WDTWXYCRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1189939-68-1
• PubChem SID: 162256003
• PubChem CID: 45038310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.215872
• LogD (pH = 7.4): 3.215872
• Log P: 3.215872
• Molar Refractivity: 79.2725 cm^3
• Polarizability: 30.965687 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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