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

• ChemBase ID: 690485
• Molecular Formular: C22H20F3N3O2
• Molecular Mass: 415.4083096
• Monoisotopic Mass: 415.15076156
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H20F3N3O2/c23-22(24,25)16-6-3-4-14(12-16)13-21-28-27-20(30-21)11-10-19(29)26-18-9-8-15-5-1-2-7-17(15)18/h1-7,12,18H,8-11,13H2,(H,26,29)
• InChIKey: VYJRGAVCUWAXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 3.423297
• Molar Refractivity: 106.3662 cm^3
• Polarizability: 38.977962 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.72894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4232967
• LogD (pH = 7.4): 3.423297

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -6.93
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1