2-(1H-1,3-benzodiazol-2-yl)-N-benzylacetamide

• ChemBase ID: 230825
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)cccc2)NCc1ccccc1
• InChI: InChI=1S/C16H15N3O/c20-16(17-11-12-6-2-1-3-7-12)10-15-18-13-8-4-5-9-14(13)19-15/h1-9H,10-11H2,(H,17,20)(H,18,19)
• InChIKey: KSTIAOGPYOAVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01241988
• PubChem SID: 164286735
• PubChem CID: 759771

CALCULATED PROPERTIES

• Acid pKa: 10.625387
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.249811
• LogD (pH = 7.4): 2.4131913
• Log P: 2.4160037
• Molar Refractivity: 77.0848 cm^3
• Polarizability: 30.999796 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.141

Product Information

• Purity: 95%