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

• ChemBase ID: 711702
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: N1(C(=O)CC(C1)NC(=O)CC=C)Cc1c(Cl)cccc1
• Canonical SMILES: C=CCC(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C15H17ClN2O2/c1-2-5-14(19)17-12-8-15(20)18(10-12)9-11-6-3-4-7-13(11)16/h2-4,6-7,12H,1,5,8-10H2,(H,17,19)
• InChIKey: WYZWNAVTQPLSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}but-3-enamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}but-3-enamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-3-butenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6066697
• LogD (pH = 7.4): 1.6066698
• Log P: 1.6066698
• Molar Refractivity: 78.1528 cm^3
• Polarizability: 30.230064 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -2.61
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5