N-(1H-1,3-benzodiazol-2-ylmethyl)benzamide

• ChemBase ID: 229972
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H13N3O/c19-15(11-6-2-1-3-7-11)16-10-14-17-12-8-4-5-9-13(12)18-14/h1-9H,10H2,(H,16,19)(H,17,18)
• InChIKey: DLPWNQUPBLICPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5805-60-7
• MDL Number: MFCD00182097
• PubChem SID: 164285882
• PubChem CID: 687915

CALCULATED PROPERTIES

• Acid pKa: 11.474936
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0056283
• LogD (pH = 7.4): 2.1295705
• Log P: 2.13146
• Molar Refractivity: 72.8832 cm^3
• Polarizability: 28.930674 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.252

Product Information

• Purity: 95%