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

• ChemBase ID: 693755
• Molecular Formular: C16H20ClN3O3
• Molecular Mass: 337.8013
• Monoisotopic Mass: 337.1193192
• SMILES: N1(C(=O)CC(C1)NC(=O)CNC(=O)C)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1cccc(c1)Cl)CNC(=O)C
• InChI: InChI=1S/C16H20ClN3O3/c1-11(21)18-9-15(22)19-14-8-16(23)20(10-14)6-5-12-3-2-4-13(17)7-12/h2-4,7,14H,5-6,8-10H2,1H3,(H,18,21)(H,19,22)
• InChIKey: BYJGZAQFPIPDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-acetamidoacetamide
• IUPAC Traditional name: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-acetamidoacetamide
• Synonyms: N~2~-acetyl-N~1~-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.894961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.051068857
• LogD (pH = 7.4): -0.051070046
• Log P: -0.051068813
• Molar Refractivity: 86.4393 cm^3
• Polarizability: 33.57277 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -1.98
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6