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

• ChemBase ID: 645997
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Oc1ccccc1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H14N4O3/c21-15(17-10-14-18-16(22)20-19-14)11-5-4-8-13(9-11)23-12-6-2-1-3-7-12/h1-9H,10H2,(H,17,21)(H2,18,19,20,22)
• InChIKey: NIWYVYRKFYTTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4136
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6888301
• LogD (pH = 7.4): 1.6522992
• Log P: 1.68932
• Molar Refractivity: 82.8804 cm^3
• Polarizability: 31.386581 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: 1.1
• LOG S: -2.4
• Polar Surface Area: 99.87 Å^2
• Rotatable Bonds: 5