N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 742745
• Molecular Formular: C19H15F2N3O3
• Molecular Mass: 371.3375064
• Monoisotopic Mass: 371.1081478
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H15F2N3O3/c1-11-7-17(25)14(10-23-11)18(26)24-9-12-3-2-6-22-19(12)27-13-4-5-15(20)16(21)8-13/h2-8,10H,9H2,1H3,(H,23,25)(H,24,26)
• InChIKey: CYIIAFWFXHERDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.100284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3666852
• LogD (pH = 7.4): 2.3667412
• Log P: 2.3667502
• Molar Refractivity: 95.6715 cm^3
• Polarizability: 35.12789 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.69
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 5