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

• ChemBase ID: 258914
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H13N3O2/c18-14(12-6-3-9-19-12)15-8-7-13-16-10-4-1-2-5-11(10)17-13/h1-6,9H,7-8H2,(H,15,18)(H,16,17)
• InChIKey: MUCXZDDNXLJEFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00433628
• PubChem SID: 164314824
• PubChem CID: 653218

CALCULATED PROPERTIES

• Log P: 1.4287193
• Molar Refractivity: 69.9735 cm^3
• Polarizability: 27.620756 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.803177
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.202013
• LogD (pH = 7.4): 1.4248734

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%