N-[3-(5-methylfuran-2-yl)phenyl]acetamide

• ChemBase ID: 91742
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: o1c(ccc1C)c1cc(ccc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C13H13NO2/c1-9-6-7-13(16-9)11-4-3-5-12(8-11)14-10(2)15/h3-8H,1-2H3,(H,14,15)
• InChIKey: WBAZCSNQDXCDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methylfuran-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(5-methylfuran-2-yl)phenyl]acetamide
• Synonyms: N-[3-(5-Methyl-2-furyl)phenyl}acetamide

Database IDs

• MDL Number: MFCD04039133
• PubChem SID: 162078441
• PubChem CID: 4084158

CALCULATED PROPERTIES

• Acid pKa: 14.107971
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1179895
• LogD (pH = 7.4): 2.1179895
• Log P: 2.1179895
• Molar Refractivity: 63.5978 cm^3
• Polarizability: 24.798376 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant