2-(1H-1,3-benzodiazol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide

• ChemBase ID: 230986
• Molecular Formular: C16H14ClN3O
• Molecular Mass: 299.75486
• Monoisotopic Mass: 299.08253976
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H14ClN3O/c17-12-7-5-11(6-8-12)10-18-16(21)9-15-19-13-3-1-2-4-14(13)20-15/h1-8H,9-10H2,(H,18,21)(H,19,20)
• InChIKey: RTCFXNNUEWWHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-[(4-chlorophenyl)methyl]acetamide
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-N-(4-chloro-benzyl)-acetamide

Database IDs

• MDL Number: MFCD03480257
• PubChem SID: 164286896
• PubChem CID: 2357237

CALCULATED PROPERTIES

• Acid pKa: 10.625351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8538556
• LogD (pH = 7.4): 3.017236
• Log P: 3.0200484
• Molar Refractivity: 81.8896 cm^3
• Polarizability: 32.82728 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%