1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 602655
• Molecular Formular: C13H12F3N3O3
• Molecular Mass: 315.2478896
• Monoisotopic Mass: 315.08307592
• SMILES: c1(c(=O)n(Cc2nc(on2)C2OCCC2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C13H12F3N3O3/c14-13(15,16)8-3-1-5-19(12(8)20)7-10-17-11(22-18-10)9-4-2-6-21-9/h1,3,5,9H,2,4,6-7H2
• InChIKey: HYBVFHVADQWBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7285427
• LogD (pH = 7.4): 1.7285427
• Log P: 1.7285427
• Molar Refractivity: 71.1514 cm^3
• Polarizability: 25.28026 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.45
• LOG S: -1.88
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 4