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

• ChemBase ID: 845366
• Molecular Formular: C16H17ClN2O2
• Molecular Mass: 304.77138
• Monoisotopic Mass: 304.09785547
• SMILES: N1(C(=O)CC(C1)NC(=O)C#CC)CCc1cc(Cl)ccc1
• Canonical SMILES: CC#CC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C16H17ClN2O2/c1-2-4-15(20)18-14-10-16(21)19(11-14)8-7-12-5-3-6-13(17)9-12/h3,5-6,9,14H,7-8,10-11H2,1H3,(H,18,20)
• InChIKey: LLLSAZSKTLPHTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.62487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.29596
• LogD (pH = 7.4): 2.2959597
• Log P: 2.29596
• Molar Refractivity: 82.2769 cm^3
• Polarizability: 31.21961 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: 2.49
• LOG S: -4.02
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5