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

• ChemBase ID: 322496
• Molecular Formular: C13H14FN3O
• Molecular Mass: 247.2681632
• Monoisotopic Mass: 247.1120903
• SMILES: o1c(nnc1NCCc1c(F)cccc1)C1CC1
• Canonical SMILES: Fc1ccccc1CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H14FN3O/c14-11-4-2-1-3-9(11)7-8-15-13-17-16-12(18-13)10-5-6-10/h1-4,10H,5-8H2,(H,15,17)
• InChIKey: TUYFFLZYDAGLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.902642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.17041
• LogD (pH = 7.4): 2.170398
• Log P: 2.1704109
• Molar Refractivity: 68.0746 cm^3
• Polarizability: 24.208786 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: 1.81
• LOG S: -3.5
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5