1-(2-methylpropyl)-4-[4-(naphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 538005
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: n1c(C2CN(C(=O)C2)CC(C)C)[nH]cc1c1cc2c(cc1)cccc2
• Canonical SMILES: CC(CN1CC(CC1=O)c1[nH]cc(n1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H23N3O/c1-14(2)12-24-13-18(10-20(24)25)21-22-11-19(23-21)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11,14,18H,10,12-13H2,1-2H3,(H,22,23)
• InChIKey: PGHGOEYWASJVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-[4-(naphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-[4-(naphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-isobutyl-4-[4-(2-naphthyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2434905
• LogD (pH = 7.4): 3.48649
• Log P: 3.4907606
• Molar Refractivity: 99.0089 cm^3
• Polarizability: 40.90998 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.49
• LOG S: -4.99
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4