2,6-difluoro-4-methoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase ID: 728897
• Molecular Formular: C12H12F2N4O3
• Molecular Mass: 298.2454864
• Monoisotopic Mass: 298.0877467
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(cc(cc1F)OC)F)C
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H12F2N4O3/c1-5(10-16-12(20)18-17-10)15-11(19)9-7(13)3-6(21-2)4-8(9)14/h3-5H,1-2H3,(H,15,19)(H2,16,17,18,20)
• InChIKey: DUSBRZNJQRCNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-4-methoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC Traditional name: 2,6-difluoro-4-methoxy-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
• Synonyms: 2,6-difluoro-4-methoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.899136
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8839309
• LogD (pH = 7.4): 0.7762132
• Log P: 0.88552964
• Molar Refractivity: 68.0295 cm^3
• Polarizability: 25.086197 Å^3
• Polar Surface Area: 91.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.85
• LOG S: -1.96
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 4