N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxopyrrolidin-1-yl)-N-propylacetamide

• ChemBase ID: 580642
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)CCC1)CC(=O)N(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(C(=O)CN1CCCC1=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H24N2O2S/c1-3-10-18(12-14-6-8-15(22-2)9-7-14)17(21)13-19-11-4-5-16(19)20/h6-9H,3-5,10-13H2,1-2H3
• InChIKey: DKEFIEUVBRBNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxopyrrolidin-1-yl)-N-propylacetamide
• IUPAC Traditional name: N-{[4-(methylsulfanyl)phenyl]methyl}-2-(2-oxopyrrolidin-1-yl)-N-propylacetamide
• Synonyms: N-[4-(methylthio)benzyl]-2-(2-oxopyrrolidin-1-yl)-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.43211
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9944801
• LogD (pH = 7.4): 1.9944803
• Log P: 1.9944803
• Molar Refractivity: 91.4989 cm^3
• Polarizability: 35.31114 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -3.96
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7