4-(1H-1,3-benzodiazol-2-yl)-1-phenylpyrrolidin-2-one

• ChemBase ID: 113467
• Molecular Formular: C17H15N3O
• Molecular Mass: 277.3205
• Monoisotopic Mass: 277.12151212
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)C1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H15N3O/c21-16-10-12(11-20(16)13-6-2-1-3-7-13)17-18-14-8-4-5-9-15(14)19-17/h1-9,12H,10-11H2,(H,18,19)
• InChIKey: SAWYHQAUXNGBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-1-phenylpyrrolidin-2-one
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-1-phenylpyrrolidin-2-one
• Synonyms: 4-(1H-Benzoimidazol-2-yl)-1-phenyl-pyrrolidin-2-one

Database IDs

• MDL Number: MFCD03085143
• PubChem SID: 162098806
• PubChem CID: 2919881

CALCULATED PROPERTIES

• Acid pKa: 11.715937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0919094
• LogD (pH = 7.4): 2.2834241
• Log P: 2.2865915
• Molar Refractivity: 79.7836 cm^3
• Polarizability: 32.097466 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.153

Product Information

• Purity: 95+%