N-(3-acetylphenyl)-5-methylfuran-2-carboxamide

• ChemBase ID: 27506
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(C(=O)Nc2cc(C(=O)C)ccc2)oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H13NO3/c1-9-6-7-13(18-9)14(17)15-12-5-3-4-11(8-12)10(2)16/h3-8H,1-2H3,(H,15,17)
• InChIKey: GVURHIGCSZLZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-5-methylfuran-2-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-5-methylfuran-2-carboxamide
• Synonyms: N-(3-Acetylphenyl)-5-methyl-2-furamide

Database IDs

• MDL Number: MFCD01211075
• PubChem SID: 160990813
• PubChem CID: 838858

CALCULATED PROPERTIES

• Acid pKa: 9.687538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8825593
• LogD (pH = 7.4): 1.8804635
• Log P: 1.8825861
• Molar Refractivity: 69.5349 cm^3
• Polarizability: 25.317736 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