N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 256544
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1occc1)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1ccco1
• InChI: InChI=1S/C14H13N3O2/c1-9(15-14(18)12-7-4-8-19-12)13-16-10-5-2-3-6-11(10)17-13/h2-9H,1H3,(H,15,18)(H,16,17)
• InChIKey: HVJPXWQVOLCVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]furan-2-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-furamide

Database IDs

• MDL Number: MFCD02982194
• PubChem SID: 164312454
• PubChem CID: 3584129

CALCULATED PROPERTIES

• Acid pKa: 11.401311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6509236
• LogD (pH = 7.4): 1.7588497
• Log P: 1.7604709
• Molar Refractivity: 69.768 cm^3
• Polarizability: 27.619638 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 1.737

Product Information

• Purity: 95%