N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 849901
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: N1(C(=O)CC(NC(=O)C(=O)c2occc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C15H20N2O4/c1-15(2,3)9-17-8-10(7-12(17)18)16-14(20)13(19)11-5-4-6-21-11/h4-6,10H,7-9H2,1-3H3,(H,16,20)
• InChIKey: MDLHUVJUJIGVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(furan-2-yl)-2-oxoacetamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-2-(2-furyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.762039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83341897
• LogD (pH = 7.4): 0.8334026
• Log P: 0.83341926
• Molar Refractivity: 75.6086 cm^3
• Polarizability: 29.263638 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -1.67
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5