N3-[(2,6-difluoro-3-methylphenyl)methyl]-N5-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 820759
• Molecular Formular: C25H25F2N3O3
• Molecular Mass: 453.4811064
• Monoisotopic Mass: 453.18639812
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C25H25F2N3O3/c1-3-28-24(32)19-14-30(12-11-17-7-5-4-6-8-17)15-20(23(19)31)25(33)29-13-18-21(26)10-9-16(2)22(18)27/h4-10,14-15H,3,11-13H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: LQHSIWOJOXYMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2,6-difluoro-3-methylphenyl)methyl]-N5-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(2,6-difluoro-3-methylphenyl)methyl]-N5-ethyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(2,6-difluoro-3-methylbenzyl)-N'-ethyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5579932
• LogD (pH = 7.4): 3.5579927
• Log P: 3.5579934
• Molar Refractivity: 122.7003 cm^3
• Polarizability: 45.490913 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: 2.7
• LOG S: -7.88
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7