1-ethyl-3-(oxan-4-yl)-5-(5-phenyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole

• ChemBase ID: 524509
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(nc(nn1CC)C1CCOCC1)c1noc(c1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1c1noc(c1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C18H20N4O2/c1-2-22-18(19-17(20-22)14-8-10-23-11-9-14)15-12-16(24-21-15)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
• InChIKey: UKPXUWKEUSTGQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(oxan-4-yl)-5-(5-phenyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-3-(oxan-4-yl)-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,4-triazole
• Synonyms: 1-ethyl-5-(5-phenylisoxazol-3-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2734344
• LogD (pH = 7.4): 3.273437
• Log P: 3.273437
• Molar Refractivity: 113.4445 cm^3
• Polarizability: 36.17561 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -3.52
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4