2-(2,4-dichlorophenoxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

• ChemBase ID: 645336
• Molecular Formular: C13H13Cl2N3O4
• Molecular Mass: 346.16602
• Monoisotopic Mass: 345.02831127
• SMILES: c1(nonc1C)OCCNC(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCOc1nonc1C
• InChI: InChI=1S/C13H13Cl2N3O4/c1-8-13(18-22-17-8)20-5-4-16-12(19)7-21-11-3-2-9(14)6-10(11)15/h2-3,6H,4-5,7H2,1H3,(H,16,19)
• InChIKey: ALEFVVRMCQGYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.821741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8771032
• LogD (pH = 7.4): 1.8771018
• Log P: 1.8771032
• Molar Refractivity: 80.7621 cm^3
• Polarizability: 30.741186 Å^3
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -3.99
• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 7