N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-phenoxybenzamide

• ChemBase ID: 590834
• Molecular Formular: C17H16N4O3
• Molecular Mass: 324.33394
• Monoisotopic Mass: 324.12224039
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(Oc2ccccc2)cccc1)C
• Canonical SMILES: O=C(c1ccccc1Oc1ccccc1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H16N4O3/c1-11(15-19-17(23)21-20-15)18-16(22)13-9-5-6-10-14(13)24-12-7-3-2-4-8-12/h2-11H,1H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: ZUJDYFIJRIJJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382449
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.257558
• LogD (pH = 7.4): 2.218453
• Log P: 2.2580843
• Molar Refractivity: 87.3743 cm^3
• Polarizability: 33.223263 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: 1.4
• LOG S: -2.76
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5