N3-ethyl-N5-[(2-methylphenyl)methyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 365298
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1c(C)cccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C25H27N3O3/c1-3-26-24(30)21-16-28(14-13-19-10-5-4-6-11-19)17-22(23(21)29)25(31)27-15-20-12-8-7-9-18(20)2/h4-12,16-17H,3,13-15H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: MDXBGOOJGOAASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-N5-[(2-methylphenyl)methyl]-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-ethyl-N5-[(2-methylphenyl)methyl]-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-ethyl-N'-(2-methylbenzyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929086
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2725892
• LogD (pH = 7.4): 3.2725894
• Log P: 3.2725894
• Molar Refractivity: 122.2675 cm^3
• Polarizability: 46.120228 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -7.25
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7