5-{2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazol-3-ol

• ChemBase ID: 548686
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: n1c(n[nH]c1CCc1cc(no1)O)C1CCOCC1
• Canonical SMILES: Oc1noc(c1)CCc1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C12H16N4O3/c17-11-7-9(19-16-11)1-2-10-13-12(15-14-10)8-3-5-18-6-4-8/h7-8H,1-6H2,(H,16,17)(H,13,14,15)
• InChIKey: DVFMOEJOABMTMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-{2-[5-(oxan-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1,2-oxazol-3-ol
• Synonyms: 5-{2-[3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}isoxazol-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2646775
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.35877
• LogD (pH = 7.4): 0.29181823
• Log P: 1.4280006
• Molar Refractivity: 69.8261 cm^3
• Polarizability: 25.179932 Å^3
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.14
• LOG S: -2.31
• Polar Surface Area: 97.06 Å^2
• Rotatable Bonds: 4