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

• ChemBase ID: 81994
• Molecular Formular: C15H12ClN3O
• Molecular Mass: 285.72828
• Monoisotopic Mass: 285.0668897
• SMILES: c1(ccccc1)NC(=O)Cn1c(nc2c1cccc2)Cl
• Canonical SMILES: O=C(Cn1c(Cl)nc2c1cccc2)Nc1ccccc1
• InChI: InChI=1S/C15H12ClN3O/c16-15-18-12-8-4-5-9-13(12)19(15)10-14(20)17-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,20)
• InChIKey: RLYXQSREFMKNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00228622
• PubChem SID: 162069113
• PubChem CID: 2794595

CALCULATED PROPERTIES

• Acid pKa: 13.335933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.307955
• LogD (pH = 7.4): 3.30946
• Log P: 3.3094797
• Molar Refractivity: 79.253 cm^3
• Polarizability: 31.070902 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true