2-(difluoromethoxy)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

• ChemBase ID: 745298
• Molecular Formular: C11H10F2N4O3
• Molecular Mass: 284.2189064
• Monoisotopic Mass: 284.07209664
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1C(=O)NCc1n[nH]c(=O)[nH]1)F
• InChI: InChI=1S/C11H10F2N4O3/c12-10(13)20-7-4-2-1-3-6(7)9(18)14-5-8-15-11(19)17-16-8/h1-4,10H,5H2,(H,14,18)(H2,15,16,17,19)
• InChIKey: QAYXHXXMQRJNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 2-(difluoromethoxy)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]benzamide
• Synonyms: 2-(difluoromethoxy)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9294834
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9566287
• LogD (pH = 7.4): 0.8552337
• Log P: 0.95811975
• Molar Refractivity: 63.1117 cm^3
• Polarizability: 23.34863 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.76
• LOG S: -1.93
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5