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

• ChemBase ID: 831621
• Molecular Formular: C26H33F2N3O4
• Molecular Mass: 489.5547264
• Monoisotopic Mass: 489.24391299
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1c(c(ccc1F)C)F)C(=O)NC1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCc2c(F)ccc(c2F)C)c(=O)c(c1)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C26H33F2N3O4/c1-17-10-11-22(27)19(23(17)28)14-29-25(33)20-15-31(12-13-35-2)16-21(24(20)32)26(34)30-18-8-6-4-3-5-7-9-18/h10-11,15-16,18H,3-9,12-14H2,1-2H3,(H,29,33)(H,30,34)
• InChIKey: WAYFPKHDLNSDFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8294828
• LogD (pH = 7.4): 3.8294826
• Log P: 3.8294835
• Molar Refractivity: 129.8438 cm^3
• Polarizability: 48.871353 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -7.32
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7