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

• ChemBase ID: 790085
• Molecular Formular: C24H26FN3O4
• Molecular Mass: 439.4793432
• Monoisotopic Mass: 439.19073455
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C24H26FN3O4/c1-2-3-10-26-23(30)20-15-28(14-19-8-5-12-32-19)16-21(22(20)29)24(31)27-11-9-17-6-4-7-18(25)13-17/h4-8,12-13,15-16H,2-3,9-11,14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: MVJHTVAPUBDMBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.192555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9292073
• LogD (pH = 7.4): 2.9292076
• Log P: 2.9292078
• Molar Refractivity: 118.9586 cm^3
• Polarizability: 44.685165 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -7.3
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 8