5-(4-methoxyphenoxymethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 120603
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C1(=O)NCC(O1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC1CNC(=O)O1
• InChI: InChI=1S/C11H13NO4/c1-14-8-2-4-9(5-3-8)15-7-10-6-12-11(13)16-10/h2-5,10H,6-7H2,1H3,(H,12,13)
• InChIKey: QYZDEEHEJPYXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenoxymethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 5-(4-methoxyphenoxymethyl)-1,3-oxazolidin-2-one
• Synonyms: 5-((4-methoxyphenoxy)methyl)oxazolidin-2-one

Database IDs

• PubChem SID: 162214956
• PubChem CID: 650874

CALCULATED PROPERTIES

• Acid pKa: 12.439724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1872993
• LogD (pH = 7.4): 1.1872958
• Log P: 1.1872994
• Molar Refractivity: 55.7028 cm^3
• Polarizability: 22.112986 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true