N-benzyl-2-(2-chloro-1H-1,3-benzodiazol-1-yl)acetamide

• ChemBase ID: 79852
• Molecular Formular: C16H14ClN3O
• Molecular Mass: 299.75486
• Monoisotopic Mass: 299.08253976
• SMILES: n1(c(nc2c1cccc2)Cl)CC(=O)NCc1ccccc1
• Canonical SMILES: O=C(Cn1c(Cl)nc2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C16H14ClN3O/c17-16-19-13-8-4-5-9-14(13)20(16)11-15(21)18-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,21)
• InChIKey: LCNZMOSHJNWDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(2-chloro-1H-1,3-benzodiazol-1-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-(2-chloro-1,3-benzodiazol-1-yl)acetamide
• Synonyms: N1-benzyl-2-(2-chloro-1H-benzo[d]imidazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD00182123
• PubChem SID: 162044615
• PubChem CID: 2775541

CALCULATED PROPERTIES

• Acid pKa: 14.132161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0148594
• LogD (pH = 7.4): 3.016365
• Log P: 3.0163844
• Molar Refractivity: 82.3072 cm^3
• Polarizability: 32.923172 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true