2-(2,4-dichlorophenoxy)-N-(2-oxopyrrolidin-3-yl)acetamide

• ChemBase ID: 558010
• Molecular Formular: C12H12Cl2N2O3
• Molecular Mass: 303.14128
• Monoisotopic Mass: 302.02249761
• SMILES: C1(=O)C(NC(=O)COc2c(cc(cc2)Cl)Cl)CCN1
• Canonical SMILES: O=C(NC1CCNC1=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H12Cl2N2O3/c13-7-1-2-10(8(14)5-7)19-6-11(17)16-9-3-4-15-12(9)18/h1-2,5,9H,3-4,6H2,(H,15,18)(H,16,17)
• InChIKey: VWZVVMWYZMHHEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-(2-oxopyrrolidin-3-yl)acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-(2-oxopyrrolidin-3-yl)acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-(2-oxo-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.470507
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9134844
• LogD (pH = 7.4): 0.9131616
• Log P: 0.9134885
• Molar Refractivity: 70.3795 cm^3
• Polarizability: 27.659876 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -2.17
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4