N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase ID: 743535
• Molecular Formular: C16H12N6O3
• Molecular Mass: 336.30488
• Monoisotopic Mass: 336.09708827
• SMILES: c1(oc(nn1)c1ccc(NC(=O)Cn2ncnc2)cc1)c1occc1
• Canonical SMILES: O=C(Cn1ncnc1)Nc1ccc(cc1)c1nnc(o1)c1ccco1
• InChI: InChI=1S/C16H12N6O3/c23-14(8-22-10-17-9-18-22)19-12-5-3-11(4-6-12)15-20-21-16(25-15)13-2-1-7-24-13/h1-7,9-10H,8H2,(H,19,23)
• InChIKey: QSIXEQIDYVFMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC Traditional name: N-{4-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-2-(1,2,4-triazol-1-yl)acetamide
• Synonyms: N-{4-[5-(2-furyl)-1,3,4-oxadiazol-2-yl]phenyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.695588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71789366
• LogD (pH = 7.4): 0.71809363
• Log P: 0.7180983
• Molar Refractivity: 122.0171 cm^3
• Polarizability: 33.32491 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.84
• LOG S: -2.37
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 5