3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}propanamide

• ChemBase ID: 581011
• Molecular Formular: C22H22F3N3O3
• Molecular Mass: 433.4235896
• Monoisotopic Mass: 433.16132624
• SMILES: n1nc(oc1CCC(=O)NCc1ccc(OC(F)(F)F)cc1)CCCc1ccccc1
• Canonical SMILES: O=C(NCc1ccc(cc1)OC(F)(F)F)CCc1nnc(o1)CCCc1ccccc1
• InChI: InChI=1S/C22H22F3N3O3/c23-22(24,25)31-18-11-9-17(10-12-18)15-26-19(29)13-14-21-28-27-20(30-21)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-15H2,(H,26,29)
• InChIKey: KECMXKACIOTJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-{[4-(trifluoromethoxy)phenyl]methyl}propanamide
• Synonyms: 3-[5-(3-phenylpropyl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethoxy)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.321473
• LogD (pH = 7.4): 4.3214726
• Log P: 4.321473
• Molar Refractivity: 105.084 cm^3
• Polarizability: 40.371574 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -6.53
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 10