1-(pyrrolidin-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase ID: 509788
• Molecular Formular: C17H18F3N3O2
• Molecular Mass: 353.3389296
• Monoisotopic Mass: 353.13511149
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)13-5-3-4-12(10-13)11-15-22-21-14(25-15)6-7-16(24)23-8-1-2-9-23/h3-5,10H,1-2,6-9,11H2
• InChIKey: JQBSCQUXQQGCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• Synonyms: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.784073
• LogD (pH = 7.4): 1.784073
• Log P: 1.784073
• Molar Refractivity: 86.6105 cm^3
• Polarizability: 31.35946 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.54
• LOG S: -4.46
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5