N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 682484
• Molecular Formular: C28H37N3O4
• Molecular Mass: 479.61108
• Monoisotopic Mass: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1ccccc1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCc1ccccc1
• InChI: InChI=1S/C28H37N3O4/c32-26-24(27(33)29-16-15-21-10-5-4-6-11-21)19-31(18-23-14-9-17-35-23)20-25(26)28(34)30-22-12-7-2-1-3-8-13-22/h4-6,10-11,19-20,22-23H,1-3,7-9,12-18H2,(H,29,33)(H,30,34)
• InChIKey: NIVQDRACHJFVBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7848833
• LogD (pH = 7.4): 3.784884
• Log P: 3.784884
• Molar Refractivity: 136.336 cm^3
• Polarizability: 52.494396 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: 2.82
• LOG S: -7.45
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8