5-tert-butyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 854399
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: o1c(nnc1NCc1nc(oc1)c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(c1nnc(o1)NCc1coc(n1)c1ccccc1)(C)C
• InChI: InChI=1S/C16H18N4O2/c1-16(2,3)14-19-20-15(22-14)17-9-12-10-21-13(18-12)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,17,20)
• InChIKey: LQSFSDJIWIYQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-tert-butyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-tert-butyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.639012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8068902
• LogD (pH = 7.4): 2.8045485
• Log P: 2.8069215
• Molar Refractivity: 94.6952 cm^3
• Polarizability: 31.55707 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -3.5
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 5