5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-benzotriazole

• ChemBase ID: 686297
• Molecular Formular: C12H11N5O2
• Molecular Mass: 257.24804
• Monoisotopic Mass: 257.09127462
• SMILES: n1c(noc1c1cc2nn[nH]c2cc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C12H11N5O2/c1-2-9-10(15-17-14-9)5-7(1)12-13-11(16-19-12)8-3-4-18-6-8/h1-2,5,8H,3-4,6H2,(H,14,15,17)
• InChIKey: HMQFFHWOROJXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.821884
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6711141
• LogD (pH = 7.4): 1.5383011
• Log P: 1.6731232
• Molar Refractivity: 78.3959 cm^3
• Polarizability: 26.424631 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -2.17
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 2