N3-[2-(3-chlorophenyl)ethyl]-N5-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 687922
• Molecular Formular: C25H25ClFN3O4
• Molecular Mass: 485.9351032
• Monoisotopic Mass: 485.1517622
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H25ClFN3O4/c1-34-12-11-30-15-20(24(32)28-10-9-17-5-4-7-19(26)13-17)23(31)21(16-30)25(33)29-14-18-6-2-3-8-22(18)27/h2-8,13,15-16H,9-12,14H2,1H3,(H,28,32)(H,29,33)
• InChIKey: PQCCOGDDRUWBSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(3-chlorophenyl)ethyl]-N5-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[2-(3-chlorophenyl)ethyl]-N5-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[2-(3-chlorophenyl)ethyl]-N'-(2-fluorobenzyl)-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825999
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.102131
• LogD (pH = 7.4): 3.1021311
• Log P: 3.1021311
• Molar Refractivity: 128.5424 cm^3
• Polarizability: 48.55249 Å^3
• Polar Surface Area: 87.74 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: 2.03
• LOG S: -7.56
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 9