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

• ChemBase ID: 434848
• Molecular Formular: C23H22ClN3O3
• Molecular Mass: 423.89208
• Monoisotopic Mass: 423.13496926
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C23H22ClN3O3/c1-25-22(29)18-14-27(12-11-16-7-3-2-4-8-16)15-19(21(18)28)23(30)26-13-17-9-5-6-10-20(17)24/h2-10,14-15H,11-13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: XHCSVXHMVZHTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0064046
• LogD (pH = 7.4): 3.0064046
• Log P: 3.0064049
• Molar Refractivity: 117.2825 cm^3
• Polarizability: 44.3911 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: 2.1
• LOG S: -6.9
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7