N-(4-acetylphenyl)-5-methylfuran-2-carboxamide

• ChemBase ID: 27505
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(C(=O)Nc2ccc(C(=O)C)cc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H13NO3/c1-9-3-8-13(18-9)14(17)15-12-6-4-11(5-7-12)10(2)16/h3-8H,1-2H3,(H,15,17)
• InChIKey: NPWNUIBZQRRWAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-5-methylfuran-2-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-5-methylfuran-2-carboxamide
• Synonyms: N-(4-Acetylphenyl)-5-methyl-2-furamide

Database IDs

• MDL Number: MFCD01346042
• PubChem SID: 160990812
• PubChem CID: 5100600

CALCULATED PROPERTIES

• Acid pKa: 10.177239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8825774
• LogD (pH = 7.4): 1.8818974
• Log P: 1.8825861
• Molar Refractivity: 69.5349 cm^3
• Polarizability: 25.317581 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false