1-cyclohexyl-3-(2-methoxyethyl)-5-(3-phenyl-1,2-oxazol-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 419468
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c2c(noc2)c2ccccc2)n(nc(n1)CCOC)C1CCCCC1
• Canonical SMILES: COCCc1nn(c(n1)c1conc1c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C20H24N4O2/c1-25-13-12-18-21-20(24(22-18)16-10-6-3-7-11-16)17-14-26-23-19(17)15-8-4-2-5-9-15/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3
• InChIKey: NBQYPIGDMCCCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(2-methoxyethyl)-5-(3-phenyl-1,2-oxazol-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-cyclohexyl-3-(2-methoxyethyl)-5-(3-phenyl-1,2-oxazol-4-yl)-1,2,4-triazole
• Synonyms: 1-cyclohexyl-3-(2-methoxyethyl)-5-(3-phenylisoxazol-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4014754
• LogD (pH = 7.4): 4.4014854
• Log P: 4.4014854
• Molar Refractivity: 122.2347 cm^3
• Polarizability: 39.85827 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -4.39
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 6