N-[1-(4-fluorophenyl)ethyl]-5-propyl-1,3,4-oxadiazol-2-amine

• ChemBase ID: 819988
• Molecular Formular: C13H16FN3O
• Molecular Mass: 249.2840432
• Monoisotopic Mass: 249.12774037
• SMILES: c1(oc(nn1)CCC)NC(c1ccc(cc1)F)C
• Canonical SMILES: CCCc1nnc(o1)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C13H16FN3O/c1-3-4-12-16-17-13(18-12)15-9(2)10-5-7-11(14)8-6-10/h5-9H,3-4H2,1-2H3,(H,15,17)
• InChIKey: AWJRDFSKFUNUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.263124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6636255
• LogD (pH = 7.4): 2.6630678
• Log P: 2.663633
• Molar Refractivity: 69.5671 cm^3
• Polarizability: 24.990871 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -3.44
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5