1-(2-methylpropyl)-4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one

• ChemBase ID: 609172
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1c([nH]c(c1c1ccccc1)CCC)C1CN(C(=O)C1)CC(C)C
• Canonical SMILES: CCCc1[nH]c(nc1c1ccccc1)C1CC(=O)N(C1)CC(C)C
• InChI: InChI=1S/C20H27N3O/c1-4-8-17-19(15-9-6-5-7-10-15)22-20(21-17)16-11-18(24)23(13-16)12-14(2)3/h5-7,9-10,14,16H,4,8,11-13H2,1-3H3,(H,21,22)
• InChIKey: IPCQWYXZQXYIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-(4-phenyl-5-propyl-1H-imidazol-2-yl)pyrrolidin-2-one
• Synonyms: 1-isobutyl-4-(4-phenyl-5-propyl-1H-imidazol-2-yl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1834502
• LogD (pH = 7.4): 3.6561637
• Log P: 3.6679363
• Molar Refractivity: 96.8334 cm^3
• Polarizability: 38.783836 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.01
• LOG S: -5.23
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6