2-(1H-1,3-benzodiazol-2-yl)-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 230960
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)cccc2)NCc1ccco1
• InChI: InChI=1S/C14H13N3O2/c18-14(15-9-10-4-3-7-19-10)8-13-16-11-5-1-2-6-12(11)17-13/h1-7H,8-9H2,(H,15,18)(H,16,17)
• InChIKey: WHXYDNRPQKKYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-N-furan-2-ylmethyl-acetamide

Database IDs

• MDL Number: MFCD03480258
• PubChem SID: 164286870
• PubChem CID: 2357239

CALCULATED PROPERTIES

• Acid pKa: 10.624591
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3100575
• LogD (pH = 7.4): 1.4734375
• Log P: 1.4762504
• Molar Refractivity: 69.4757 cm^3
• Polarizability: 27.827965 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.317

Product Information

• Purity: 95%