N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pent-4-enamide

• ChemBase ID: 610413
• Molecular Formular: C17H21ClN2O2
• Molecular Mass: 320.81384
• Monoisotopic Mass: 320.1291556
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC=C)CCc1cc(Cl)ccc1
• Canonical SMILES: C=CCCC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-2-3-7-16(21)19-15-11-17(22)20(12-15)9-8-13-5-4-6-14(18)10-13/h2,4-6,10,15H,1,3,7-9,11-12H2,(H,19,21)
• InChIKey: VBZBGNULBJOXCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pent-4-enamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pent-4-enamide
• Synonyms: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.934763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3398995
• LogD (pH = 7.4): 2.3398995
• Log P: 2.3398995
• Molar Refractivity: 87.5088 cm^3
• Polarizability: 33.901665 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.68
• LOG S: -3.51
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7