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

• ChemBase ID: 487130
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: c1(nc(on1)CCC(=O)NCCCCc1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1F)NCCCCc1ccccc1
• InChI: InChI=1S/C21H22FN3O2/c22-18-12-5-4-11-17(18)21-24-20(27-25-21)14-13-19(26)23-15-7-6-10-16-8-2-1-3-9-16/h1-5,8-9,11-12H,6-7,10,13-15H2,(H,23,26)
• InChIKey: DOWPQBQUTCDRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.953496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.583479
• LogD (pH = 7.4): 4.583479
• Log P: 4.583479
• Molar Refractivity: 112.9241 cm^3
• Polarizability: 38.994713 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.78
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 9