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

• ChemBase ID: 505594
• Molecular Formular: C17H17F3N2O2
• Molecular Mass: 338.3242896
• Monoisotopic Mass: 338.12421245
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NCc1c(c(c(cc1)F)F)F
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NCc1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C17H17F3N2O2/c1-4-22-10(3)7-9(2)13(17(22)24)16(23)21-8-11-5-6-12(18)15(20)14(11)19/h5-7H,4,8H2,1-3H3,(H,21,23)
• InChIKey: MYTTZXZWYUNJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.051275
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.199335
• LogD (pH = 7.4): 2.1993346
• Log P: 2.1993353
• Molar Refractivity: 85.8467 cm^3
• Polarizability: 30.947075 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.28
• LOG S: -3.61
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4