N-[4-(furan-2-yl)butan-2-yl]-2-oxo-2H-pyran-5-carboxamide

• ChemBase ID: 193933
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: c1(C(=O)NC(CCc2occc2)C)coc(=O)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(=O)oc1)CCc1ccco1
• InChI: InChI=1S/C14H15NO4/c1-10(4-6-12-3-2-8-18-12)15-14(17)11-5-7-13(16)19-9-11/h2-3,5,7-10H,4,6H2,1H3,(H,15,17)
• InChIKey: XRFNFSKRYPUADA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-2-oxo-2H-pyran-5-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-6-oxopyran-3-carboxamide

Database IDs

• PubChem SID: 164249843
• PubChem CID: 4310705

CALCULATED PROPERTIES

• Acid pKa: 14.734429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3763674
• LogD (pH = 7.4): 1.3764262
• Log P: 1.376427
• Molar Refractivity: 69.7459 cm^3
• Polarizability: 26.407103 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds