5-ethyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine

• ChemBase ID: 623098
• Molecular Formular: C13H14F3N3O
• Molecular Mass: 285.2649696
• Monoisotopic Mass: 285.10889674
• SMILES: o1c(nnc1CC)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCc1nnc(o1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O/c1-2-11-18-19-12(20-11)17-7-6-9-4-3-5-10(8-9)13(14,15)16/h3-5,8H,2,6-7H2,1H3,(H,17,19)
• InChIKey: HPJRVITTYBSNIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-ethyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine
• Synonyms: 5-ethyl-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,3,4-oxadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.017779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.826296
• LogD (pH = 7.4): 2.826287
• Log P: 2.826297
• Molar Refractivity: 71.0596 cm^3
• Polarizability: 24.58541 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.17
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 6