N-[(2,5-difluorophenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 666151
• Molecular Formular: C16H16F2N2O2
• Molecular Mass: 306.3072464
• Monoisotopic Mass: 306.1179842
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1ccc([nH]c1=O)C(C)C)F
• InChI: InChI=1S/C16H16F2N2O2/c1-9(2)14-6-4-12(16(22)20-14)15(21)19-8-10-7-11(17)3-5-13(10)18/h3-7,9H,8H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: QNVCDPJICYRSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-6-isopropyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(2,5-difluorobenzyl)-6-isopropyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6941185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1202807
• LogD (pH = 7.4): 2.1200879
• Log P: 2.1202834
• Molar Refractivity: 80.6986 cm^3
• Polarizability: 29.353313 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: 1.78
• LOG S: -2.95
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4