1-benzyl-N3-ethyl-N5-[(3-fluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 580555
• Molecular Formular: C23H22FN3O3
• Molecular Mass: 407.4374832
• Monoisotopic Mass: 407.1645198
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O3/c1-2-25-22(29)19-14-27(13-16-7-4-3-5-8-16)15-20(21(19)28)23(30)26-12-17-9-6-10-18(24)11-17/h3-11,14-15H,2,12-13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: FTZVMBNKXOFMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-ethyl-N5-[(3-fluorophenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-ethyl-N5-[(3-fluorophenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-ethyl-N'-(3-fluorobenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328966
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6132085
• LogD (pH = 7.4): 2.6132088
• Log P: 2.6132088
• Molar Refractivity: 112.6877 cm^3
• Polarizability: 42.25938 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: 1.53
• LOG S: -6.68
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6