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

• ChemBase ID: 382002
• Molecular Formular: C22H28ClN3O4
• Molecular Mass: 433.92842
• Monoisotopic Mass: 433.17683407
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C22H28ClN3O4/c1-15(2)8-10-26-13-17(21(28)24-9-11-30-3)20(27)18(14-26)22(29)25-12-16-6-4-5-7-19(16)23/h4-7,13-15H,8-12H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: SLEJVZLGFIMLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.176778
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5572128
• LogD (pH = 7.4): 2.557213
• Log P: 2.557213
• Molar Refractivity: 117.3806 cm^3
• Polarizability: 44.801853 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: 2.05
• LOG S: -5.88
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8