4-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 406332
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: n1c([nH]c(c1c1ccccc1)CCc1ccccc1)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1nc(c([nH]1)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c25-19-13-17(14-22-19)21-23-18(12-11-15-7-3-1-4-8-15)20(24-21)16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,22,25)(H,23,24)
• InChIKey: JBFPOBZNWRBSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 4-[4-phenyl-5-(2-phenylethyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8586626
• LogD (pH = 7.4): 3.3223808
• Log P: 3.333761
• Molar Refractivity: 98.2875 cm^3
• Polarizability: 39.104755 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.2
• LOG S: -4.94
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5