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

• ChemBase ID: 231028
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)cccc2)NCc1ccccn1
• InChI: InChI=1S/C15H14N4O/c20-15(17-10-11-5-3-4-8-16-11)9-14-18-12-6-1-2-7-13(12)19-14/h1-8H,9-10H2,(H,17,20)(H,18,19)
• InChIKey: QEHRWWCXCHKMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964575
• PubChem SID: 164286938
• PubChem CID: 2384305

CALCULATED PROPERTIES

• Acid pKa: 10.625167
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0956281
• LogD (pH = 7.4): 1.2767593
• Log P: 1.2798032
• Molar Refractivity: 74.4057 cm^3
• Polarizability: 30.076605 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.644

Product Information

• Purity: 95%