4-[4-methyl-5-(morpholine-4-carbonyl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 410254
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: c1([nH]c(nc1C)C1CN(C(=O)C1)C(C)C)C(=O)N1CCOCC1
• Canonical SMILES: CC(N1CC(CC1=O)c1nc(c([nH]1)C(=O)N1CCOCC1)C)C
• InChI: InChI=1S/C16H24N4O3/c1-10(2)20-9-12(8-13(20)21)15-17-11(3)14(18-15)16(22)19-4-6-23-7-5-19/h10,12H,4-9H2,1-3H3,(H,17,18)
• InChIKey: PMFHFTGHHKFHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-methyl-5-(morpholine-4-carbonyl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-isopropyl-4-[4-methyl-5-(morpholine-4-carbonyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-isopropyl-4-[4-methyl-5-(4-morpholinylcarbonyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.398016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.91935766
• LogD (pH = 7.4): -0.872865
• Log P: -0.87184876
• Molar Refractivity: 85.633 cm^3
• Polarizability: 32.512558 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.07
• LOG S: -1.93
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3