3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}propanamide

• ChemBase ID: 552721
• Molecular Formular: C22H22F3N3O3
• Molecular Mass: 433.4235896
• Monoisotopic Mass: 433.16132624
• SMILES: c1(nnc(o1)CCC(=O)NCCc1ccc(C(F)(F)F)cc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-30-20(16-5-3-2-4-6-16)21-28-27-19(31-21)12-11-18(29)26-14-13-15-7-9-17(10-8-15)22(23,24)25/h2-10,20H,11-14H2,1H3,(H,26,29)
• InChIKey: QUDBQWHBDSSPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.703147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.095702
• LogD (pH = 7.4): 3.0957017
• Log P: 3.095702
• Molar Refractivity: 109.6298 cm^3
• Polarizability: 40.504433 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -6.45
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 8