5-ethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3,4-oxadiazol-2-amine

• ChemBase ID: 553732
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(oc(nn1)CC)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: CCc1nnc(o1)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C15H18N6O/c1-2-14-19-20-15(22-14)18-13(12-6-4-3-5-7-12)8-9-21-11-16-10-17-21/h3-7,10-11,13H,2,8-9H2,1H3,(H,18,20)
• InChIKey: RJYCXLMEUSJRQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-ethyl-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]-1,3,4-oxadiazol-2-amine
• Synonyms: 5-ethyl-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.050313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3223186
• LogD (pH = 7.4): 1.3216503
• Log P: 1.3225754
• Molar Refractivity: 97.033 cm^3
• Polarizability: 30.760996 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -2.65
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 7