3-(2-methylpropyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 425486
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O3/c1-11(2)8-13-9-14(24-21-13)16(22)18-10-15-19-20-17(23-15)12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,18,22)
• InChIKey: GEFRZMKCJPQAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2-methylpropyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2-oxazole-5-carboxamide
• Synonyms: 3-isobutyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.111817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6994503
• LogD (pH = 7.4): 1.6993773
• Log P: 1.699452
• Molar Refractivity: 99.6874 cm^3
• Polarizability: 33.29591 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.88
• LOG S: -2.33
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 6