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

• ChemBase ID: 349965
• Molecular Formular: C21H21F3N4O2
• Molecular Mass: 418.4122496
• Monoisotopic Mass: 418.16166059
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(Cc1ccccn1)NC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H21F3N4O2/c1-14(11-17-7-2-3-10-25-17)26-18(29)8-9-19-27-28-20(30-19)13-15-5-4-6-16(12-15)21(22,23)24/h2-7,10,12,14H,8-9,11,13H2,1H3,(H,26,29)
• InChIKey: HLRNSDUYZHORLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3531797
• LogD (pH = 7.4): 2.395885
• Log P: 2.3964598
• Molar Refractivity: 105.2245 cm^3
• Polarizability: 38.85042 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -5.99
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 8