2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide

• ChemBase ID: 581476
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)C(C(=O)N)C
• Canonical SMILES: NC(=O)C(n1c(C)cc(cc1=O)C(F)(F)F)C
• InChI: InChI=1S/C10H11F3N2O2/c1-5-3-7(10(11,12)13)4-8(16)15(5)6(2)9(14)17/h3-4,6H,1-2H3,(H2,14,17)
• InChIKey: LOOKRUVKEXOHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide
• IUPAC Traditional name: 2-[2-methyl-6-oxo-4-(trifluoromethyl)pyridin-1-yl]propanamide
• Synonyms: 2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.290204
• LogD (pH = 7.4): 0.29020405
• Log P: 0.290204
• Molar Refractivity: 56.3763 cm^3
• Polarizability: 19.87946 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.8
• LOG S: -1.69
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3