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

• ChemBase ID: 322891
• Molecular Formular: C24H26FN3O4
• Molecular Mass: 439.4793432
• Monoisotopic Mass: 439.19073455
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NC(c1ccc(cc1)F)C
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NC(c1ccc(cc1)F)C
• InChI: InChI=1S/C24H26FN3O4/c1-3-4-11-26-23(30)20-14-28(13-19-6-5-12-32-19)15-21(22(20)29)24(31)27-16(2)17-7-9-18(25)10-8-17/h5-10,12,14-16H,3-4,11,13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: VJWOCSPWNLYIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0759535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0571213
• LogD (pH = 7.4): 3.0571208
• Log P: 3.0571215
• Molar Refractivity: 118.6224 cm^3
• Polarizability: 44.68279 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: 2.08
• LOG S: -7.07
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 7