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

• ChemBase ID: 416314
• Molecular Formular: C22H27F2N3O4
• Molecular Mass: 435.4642864
• Monoisotopic Mass: 435.1969628
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCc1cc(F)ccc1F
• InChI: InChI=1S/C22H27F2N3O4/c1-14(2)6-8-27-12-17(21(29)25-7-9-31-3)20(28)18(13-27)22(30)26-11-15-10-16(23)4-5-19(15)24/h4-5,10,12-14H,6-9,11H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: IJRDUMMXVRYMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2385721
• LogD (pH = 7.4): 2.2385721
• Log P: 2.2385724
• Molar Refractivity: 113.0086 cm^3
• Polarizability: 42.34422 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -5.95
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8