1-ethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 376433
• Molecular Formular: C11H13F3N2O2S
• Molecular Mass: 294.2933296
• Monoisotopic Mass: 294.06498333
• SMILES: c1(=O)cc(C(=O)NCCSC(F)(F)F)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C11H13F3N2O2S/c1-2-16-5-3-8(7-9(16)17)10(18)15-4-6-19-11(12,13)14/h3,5,7H,2,4,6H2,1H3,(H,15,18)
• InChIKey: RRIPFUYUBKBUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 1-ethyl-2-oxo-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-{2-[(trifluoromethyl)thio]ethyl}-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.69769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.582011
• LogD (pH = 7.4): 1.5820112
• Log P: 1.5820115
• Molar Refractivity: 67.7612 cm^3
• Polarizability: 24.74824 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.79
• LOG S: -2.88
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6