1-ethyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 427179
• Molecular Formular: C16H21FN2O2
• Molecular Mass: 292.3485432
• Monoisotopic Mass: 292.15870614
• SMILES: C1(C(=O)NCCCc2c(F)cccc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCc1ccccc1F
• InChI: InChI=1S/C16H21FN2O2/c1-2-19-11-13(10-15(19)20)16(21)18-9-5-7-12-6-3-4-8-14(12)17/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H,18,21)
• InChIKey: RXZQAUABCBWZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-ethyl-N-[3-(2-fluorophenyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0324745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.396665
• LogD (pH = 7.4): 1.3966651
• Log P: 1.3966651
• Molar Refractivity: 78.893 cm^3
• Polarizability: 30.114742 Å^3
• Polar Surface Area: 49.41 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: 1.38
• LOG S: -2.51
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6