N-[2-(oxiran-2-ylmethoxy)phenyl]acetamide

• ChemBase ID: 85839
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: O1C(C1)COc1ccccc1NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccccc1OCC1CO1
• InChI: InChI=1S/C11H13NO3/c1-8(13)12-10-4-2-3-5-11(10)15-7-9-6-14-9/h2-5,9H,6-7H2,1H3,(H,12,13)
• InChIKey: SENIMHNFLVMDJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(oxiran-2-ylmethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[2-(oxiran-2-ylmethoxy)phenyl]acetamide
• Synonyms: N1-[2-(oxiran-2-ylmethoxy)phenyl]acetamide

Database IDs

• CAS Number: 57682-11-8
• MDL Number: MFCD00276574
• PubChem SID: 162072955
• PubChem CID: 2796251

CALCULATED PROPERTIES

• Acid pKa: 12.596202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8945515
• LogD (pH = 7.4): 0.8945489
• Log P: 0.8945515
• Molar Refractivity: 56.1289 cm^3
• Polarizability: 21.390892 Å^3
• Polar Surface Area: 50.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true