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

• ChemBase ID: 258906
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H15N3O2/c19-15(13-7-4-10-20-13)16-9-3-8-14-17-11-5-1-2-6-12(11)18-14/h1-2,4-7,10H,3,8-9H2,(H,16,19)(H,17,18)
• InChIKey: PJHHVNNKEDRXLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07413970
• PubChem SID: 164314816
• PubChem CID: 4754645

CALCULATED PROPERTIES

• Acid pKa: 11.83161
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4798009
• LogD (pH = 7.4): 1.713291
• Log P: 1.7173805
• Molar Refractivity: 74.7285 cm^3
• Polarizability: 29.46258 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%