N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 714038
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H16N6O3/c23-15(12-10-22(21-19-12)11-5-2-1-3-6-11)17-9-14-18-16(25-20-14)13-7-4-8-24-13/h1-3,5-6,10,13H,4,7-9H2,(H,17,23)
• InChIKey: YDCDVKALBBTCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.235317
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4093943
• LogD (pH = 7.4): 1.409337
• Log P: 1.4093951
• Molar Refractivity: 89.2996 cm^3
• Polarizability: 33.322433 Å^3
• Polar Surface Area: 107.96 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: -0.18
• LOG S: -2.84
• Polar Surface Area: 107.96 Å^2
• Rotatable Bonds: 5