N3-[(2,6-difluorophenyl)methyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 651173
• Molecular Formular: C24H23F2N3O3
• Molecular Mass: 439.4545264
• Monoisotopic Mass: 439.17074805
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1c(F)cccc1F
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C24H23F2N3O3/c1-27-23(31)18-14-29(12-6-9-16-7-3-2-4-8-16)15-19(22(18)30)24(32)28-13-17-20(25)10-5-11-21(17)26/h2-5,7-8,10-11,14-15H,6,9,12-13H2,1H3,(H,27,31)(H,28,32)
• InChIKey: QQNHUTFYTCXTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(2,6-difluorophenyl)methyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(2,6-difluorophenyl)methyl]-N5-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(2,6-difluorobenzyl)-N'-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.036935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1323323
• LogD (pH = 7.4): 3.1323318
• Log P: 3.1323326
• Molar Refractivity: 117.5115 cm^3
• Polarizability: 43.73277 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: 2.06
• LOG S: -7.3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8