1-(butan-2-yl)-N3-[(3,4-difluorophenyl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 398750
• Molecular Formular: C20H23F2N3O3
• Molecular Mass: 391.4117264
• Monoisotopic Mass: 391.17074805
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccc(c(c1)F)F)C(CC)C
• InChI: InChI=1S/C20H23F2N3O3/c1-4-12(3)25-10-14(19(27)23-5-2)18(26)15(11-25)20(28)24-9-13-6-7-16(21)17(22)8-13/h6-8,10-12H,4-5,9H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: OPEFECJUZILDBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-N3-[(3,4-difluorophenyl)methyl]-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(3,4-difluorophenyl)methyl]-N5-ethyl-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• Synonyms: 1-sec-butyl-N-(3,4-difluorobenzyl)-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.819865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3273427
• LogD (pH = 7.4): 2.3273427
• Log P: 2.327343
• Molar Refractivity: 101.9829 cm^3
• Polarizability: 37.948944 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.41
• LOG S: -6.28
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5