2-(2,4-dichlorophenoxy)-N-[2-(oxan-3-yl)ethyl]acetamide

• ChemBase ID: 612002
• Molecular Formular: C15H19Cl2NO3
• Molecular Mass: 332.22226
• Monoisotopic Mass: 331.07419883
• SMILES: c1(cc(ccc1OCC(=O)NCCC1COCCC1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCC1CCCOC1
• InChI: InChI=1S/C15H19Cl2NO3/c16-12-3-4-14(13(17)8-12)21-10-15(19)18-6-5-11-2-1-7-20-9-11/h3-4,8,11H,1-2,5-7,9-10H2,(H,18,19)
• InChIKey: NGQDBFWWPDDRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-[2-(oxan-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-[2-(oxan-3-yl)ethyl]acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-[2-(tetrahydro-2H-pyran-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7847362
• LogD (pH = 7.4): 2.784736
• Log P: 2.7847362
• Molar Refractivity: 82.8288 cm^3
• Polarizability: 32.57652 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.24
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6