2-(2,4-dichlorophenoxy)-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide

• ChemBase ID: 675849
• Molecular Formular: C16H20Cl2N4O2
• Molecular Mass: 371.2616
• Monoisotopic Mass: 370.09633126
• SMILES: c1(ncnn1C)C(NC(=O)COc1c(cc(cc1)Cl)Cl)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)COc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H20Cl2N4O2/c1-10(2)6-13(16-19-9-20-22(16)3)21-15(23)8-24-14-5-4-11(17)7-12(14)18/h4-5,7,9-10,13H,6,8H2,1-3H3,(H,21,23)
• InChIKey: VMFXCIDLCRWIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.954059
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2801926
• LogD (pH = 7.4): 3.280127
• Log P: 3.280235
• Molar Refractivity: 105.1189 cm^3
• Polarizability: 36.224293 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -4.92
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7