1-{4-[2-(3-acetylphenyl)-1H-imidazol-1-yl]phenyl}pyrrolidin-2-one

• ChemBase ID: 549207
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(n(c2ccc(N3C(=O)CCC3)cc2)ccn1)c1cc(C(=O)C)ccc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)n1ccnc1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H19N3O2/c1-15(25)16-4-2-5-17(14-16)21-22-11-13-24(21)19-9-7-18(8-10-19)23-12-3-6-20(23)26/h2,4-5,7-11,13-14H,3,6,12H2,1H3
• InChIKey: HFKZNVPLVVOOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3-acetylphenyl)-1H-imidazol-1-yl]phenyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[2-(3-acetylphenyl)imidazol-1-yl]phenyl}pyrrolidin-2-one
• Synonyms: 1-{4-[2-(3-acetylphenyl)-1H-imidazol-1-yl]phenyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.944571
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2375305
• LogD (pH = 7.4): 2.637702
• Log P: 2.6476076
• Molar Refractivity: 120.385 cm^3
• Polarizability: 39.26062 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.32
• LOG S: -4.55
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4