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

• ChemBase ID: 91741
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: o1c(ccc1C)c1c(cccc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C13H13NO2/c1-9-7-8-13(16-9)11-5-3-4-6-12(11)14-10(2)15/h3-8H,1-2H3,(H,14,15)
• InChIKey: REEIYYVUURDSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03075614
• PubChem SID: 162078440
• PubChem CID: 646782

CALCULATED PROPERTIES

• Acid pKa: 13.196843
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1179895
• LogD (pH = 7.4): 2.1179888
• Log P: 2.1179895
• Molar Refractivity: 63.5978 cm^3
• Polarizability: 24.801289 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant