2-{[(1E)-3-(furan-2-yl)-3-oxoprop-1-en-1-yl]amino}benzamide

• ChemBase ID: 195767
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1(C(=O)N)c(N/C=C/C(=O)c2occc2)cccc1
• Canonical SMILES: O=C(c1ccco1)/C=C/Nc1ccccc1C(=O)N
• InChI: InChI=1S/C14H12N2O3/c15-14(18)10-4-1-2-5-11(10)16-8-7-12(17)13-6-3-9-19-13/h1-9,16H,(H2,15,18)/b8-7+
• InChIKey: YNKVKCLFCPQJQH-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1E)-3-(furan-2-yl)-3-oxoprop-1-en-1-yl]amino}benzamide
• IUPAC Traditional name: 2-{[(1E)-3-(furan-2-yl)-3-oxoprop-1-en-1-yl]amino}benzamide

Database IDs

• PubChem SID: 164251677
• PubChem CID: 1799331

CALCULATED PROPERTIES

• Acid pKa: 14.568167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6919626
• LogD (pH = 7.4): 1.6919627
• Log P: 1.6919627
• Molar Refractivity: 72.546 cm^3
• Polarizability: 26.11989 Å^3
• Polar Surface Area: 85.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds