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

• ChemBase ID: 496477
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: n1n(c(nc1C1COCC1)CCc1cc(no1)O)C(C)(C)C
• Canonical SMILES: Oc1noc(c1)CCc1nc(nn1C(C)(C)C)C1COCC1
• InChI: InChI=1S/C15H22N4O3/c1-15(2,3)19-12(5-4-11-8-13(20)18-22-11)16-14(17-19)10-6-7-21-9-10/h8,10H,4-7,9H2,1-3H3,(H,18,20)
• InChIKey: JAENSVNEOMDZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[1-tert-butyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazol-3-ol
• IUPAC Traditional name: 5-{2-[2-tert-butyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]ethyl}-1,2-oxazol-3-ol
• Synonyms: 5-{2-[1-tert-butyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}isoxazol-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.2645464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0356164
• LogD (pH = 7.4): 0.96889335
• Log P: 2.1045072
• Molar Refractivity: 94.0927 cm^3
• Polarizability: 30.578615 Å^3
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -2.13
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 5