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

• ChemBase ID: 845207
• Molecular Formular: C18H18FN3O2
• Molecular Mass: 327.3528232
• Monoisotopic Mass: 327.13830505
• SMILES: o1c(nnc1NCCC(c1occc1)c1ccc(cc1)F)C1CC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C18H18FN3O2/c19-14-7-5-12(6-8-14)15(16-2-1-11-23-16)9-10-20-18-22-21-17(24-18)13-3-4-13/h1-2,5-8,11,13,15H,3-4,9-10H2,(H,20,22)
• InChIKey: JFDFGJRIEGUYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.072903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0180933
• LogD (pH = 7.4): 3.0180867
• Log P: 3.0180955
• Molar Refractivity: 89.7871 cm^3
• Polarizability: 32.50342 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -5.36
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 7