N3-butyl-N5-[(3,5-difluorophenyl)methyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 337725
• Molecular Formular: C23H23F2N3O4
• Molecular Mass: 443.4432264
• Monoisotopic Mass: 443.16566267
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCc1cc(cc(c1)F)F
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C23H23F2N3O4/c1-2-3-6-26-22(30)19-13-28(12-18-5-4-7-32-18)14-20(21(19)29)23(31)27-11-15-8-16(24)10-17(25)9-15/h4-5,7-10,13-14H,2-3,6,11-12H2,1H3,(H,26,30)(H,27,31)
• InChIKey: ZWHNDDFDPDERRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-butyl-N5-[(3,5-difluorophenyl)methyl]-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-butyl-N5-[(3,5-difluorophenyl)methyl]-1-(furan-2-ylmethyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-butyl-N'-(3,5-difluorobenzyl)-1-(2-furylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7832482
• LogD (pH = 7.4): 2.783248
• Log P: 2.7832484
• Molar Refractivity: 114.42 cm^3
• Polarizability: 42.591232 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -7.19
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 7