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

• ChemBase ID: 556269
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: N1(C(=O)CC(C1)NC(=O)CC=C)CCc1cc(Cl)ccc1
• Canonical SMILES: C=CCC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C16H19ClN2O2/c1-2-4-15(20)18-14-10-16(21)19(11-14)8-7-12-5-3-6-13(17)9-12/h2-3,5-6,9,14H,1,4,7-8,10-11H2,(H,18,20)
• InChIKey: KHNVQFOLKFEVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8953309
• LogD (pH = 7.4): 1.8953309
• Log P: 1.8953309
• Molar Refractivity: 82.9078 cm^3
• Polarizability: 32.06429 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: 3.35
• LOG S: -3.07
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6