5,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 321888
• Molecular Formular: C15H13F3N2O2
• Molecular Mass: 310.2711296
• Monoisotopic Mass: 310.09291233
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C15H13F3N2O2/c1-7-5-10(15(22)20-8(7)2)14(21)19-6-9-3-4-11(16)13(18)12(9)17/h3-5H,6H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: ZXZXXUAZYHBAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5,6-dimethyl-2-oxo-N-[(2,3,4-trifluorophenyl)methyl]-1H-pyridine-3-carboxamide
• Synonyms: 5,6-dimethyl-2-oxo-N-(2,3,4-trifluorobenzyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.997522
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.61885
• LogD (pH = 7.4): 1.6187541
• Log P: 1.6188513
• Molar Refractivity: 76.2014 cm^3
• Polarizability: 27.318851 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.33
• LOG S: -2.6
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 3