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

• ChemBase ID: 701745
• Molecular Formular: C24H24ClN3O3
• Molecular Mass: 437.91866
• Monoisotopic Mass: 437.15061932
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O3/c1-2-26-23(30)20-15-28(13-12-17-6-4-3-5-7-17)16-21(22(20)29)24(31)27-14-18-8-10-19(25)11-9-18/h3-11,15-16H,2,12-14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: YXMXOEVNWLKCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.437705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3632126
• LogD (pH = 7.4): 3.3632126
• Log P: 3.3632128
• Molar Refractivity: 122.0311 cm^3
• Polarizability: 46.225006 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -7.66
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7