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

• ChemBase ID: 670459
• Molecular Formular: C16H17FN2O2
• Molecular Mass: 288.3167832
• Monoisotopic Mass: 288.12740601
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1ccccc1F
• InChI: InChI=1S/C16H17FN2O2/c1-10-9-11(2)19-16(21)14(10)15(20)18-8-7-12-5-3-4-6-13(12)17/h3-6,9H,7-8H2,1-2H3,(H,18,20)(H,19,21)
• InChIKey: RNEBPALACVRFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6221074
• LogD (pH = 7.4): 1.6220195
• Log P: 1.6221087
• Molar Refractivity: 80.5236 cm^3
• Polarizability: 29.622032 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.53
• LOG S: -2.61
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4