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

• ChemBase ID: 750774
• Molecular Formular: C16H12N6O3
• Molecular Mass: 336.30488
• Monoisotopic Mass: 336.09708827
• SMILES: n1c(onc1CNC(=O)c1cc(n2cnnc2)ccc1)c1occc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C16H12N6O3/c23-15(11-3-1-4-12(7-11)22-9-18-19-10-22)17-8-14-20-16(25-21-14)13-5-2-6-24-13/h1-7,9-10H,8H2,(H,17,23)
• InChIKey: HNBXCCXKSNHORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69975275
• LogD (pH = 7.4): 0.69988674
• Log P: 0.69988847
• Molar Refractivity: 110.4296 cm^3
• Polarizability: 33.128952 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: 0.64
• LOG S: -2.2
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 5