N3-cyclooctyl-N5-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 396232
• Molecular Formular: C27H34FN3O4
• Molecular Mass: 483.5749632
• Monoisotopic Mass: 483.2533348
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCc1c(F)cccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: Fc1ccccc1CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C27H34FN3O4/c28-24-13-7-6-9-19(24)15-29-26(33)22-17-31(16-21-12-8-14-35-21)18-23(25(22)32)27(34)30-20-10-4-2-1-3-5-11-20/h6-7,9,13,17-18,20-21H,1-5,8,10-12,14-16H2,(H,29,33)(H,30,34)
• InChIKey: LPNQXAGEIZINKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-[(2-fluorophenyl)methyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-(2-fluorobenzyl)-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.6389241
• LogD (pH = 7.4): 3.6389246
• Log P: 3.6389246
• Molar Refractivity: 131.7974 cm^3
• Polarizability: 50.339176 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.83
• LOG S: -7.21
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7