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

• ChemBase ID: 662882
• Molecular Formular: C10H8F3N3O2
• Molecular Mass: 259.1846296
• Monoisotopic Mass: 259.05686117
• SMILES: c1(c(=O)n(Cc2nonc2C)ccc1)C(F)(F)F
• Canonical SMILES: Cc1nonc1Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3O2/c1-6-8(15-18-14-6)5-16-4-2-3-7(9(16)17)10(11,12)13/h2-4H,5H2,1H3
• InChIKey: GEQIWDOCXFAUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.52667606
• LogD (pH = 7.4): 0.526676
• Log P: 0.526676
• Molar Refractivity: 57.2841 cm^3
• Polarizability: 19.75118 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.79
• LOG S: -1.77
• Polar Surface Area: 60.92 Å^2
• Rotatable Bonds: 3