N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}but-2-ynamide

• ChemBase ID: 670031
• Molecular Formular: C15H15FN2O2
• Molecular Mass: 274.2902032
• Monoisotopic Mass: 274.11175595
• SMILES: N1(C(=O)CC(C1)NC(=O)C#CC)Cc1cc(F)ccc1
• Canonical SMILES: CC#CC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C15H15FN2O2/c1-2-4-14(19)17-13-8-15(20)18(10-13)9-11-5-3-6-12(16)7-11/h3,5-7,13H,8-10H2,1H3,(H,17,19)
• InChIKey: IOFQVMUFODZUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}but-2-ynamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}but-2-ynamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-2-butynamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.5
• LOG S: -3.26
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 72.9335 cm^3
• Polarizability: 27.19523 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.521361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.545956
• LogD (pH = 7.4): 1.5459558
• Log P: 1.545956