2-(2,4-dichlorophenoxy)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase ID: 716996
• Molecular Formular: C14H16Cl2N4O2
• Molecular Mass: 343.20844
• Monoisotopic Mass: 342.06503113
• SMILES: c1(ncnn1CC)C(NC(=O)COc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C14H16Cl2N4O2/c1-3-20-14(17-8-18-20)9(2)19-13(21)7-22-12-5-4-10(15)6-11(12)16/h4-6,8-9H,3,7H2,1-2H3,(H,19,21)
• InChIKey: JCHNEJWQDMNHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dichlorophenoxy)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,4-dichlorophenoxy)-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]acetamide
• Synonyms: 2-(2,4-dichlorophenoxy)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.826837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.382892
• LogD (pH = 7.4): 2.3827884
• Log P: 2.382933
• Molar Refractivity: 96.1939 cm^3
• Polarizability: 32.57093 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.97
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6