N-[(2,5-difluorophenyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 431890
• Molecular Formular: C22H23F2N3O2
• Molecular Mass: 399.4337264
• Monoisotopic Mass: 399.17583343
• SMILES: n1nc(oc1CCC(=O)NCc1c(ccc(c1)F)F)CCCCc1ccccc1
• Canonical SMILES: O=C(NCc1cc(F)ccc1F)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H23F2N3O2/c23-18-10-11-19(24)17(14-18)15-25-20(28)12-13-22-27-26-21(29-22)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,10-11,14H,4-5,8-9,12-13,15H2,(H,25,28)
• InChIKey: ICIJDYZULZMVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-(2,5-difluorobenzyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.620334
• LogD (pH = 7.4): 3.6203337
• Log P: 3.620334
• Molar Refractivity: 107.0475 cm^3
• Polarizability: 39.782333 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -6.39
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 10