N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 836781
• Molecular Formular: C28H41N3O4
• Molecular Mass: 483.64284
• Monoisotopic Mass: 483.30970681
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCC1=CCCCC1)C(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)NCCC1=CCCCC1
• InChI: InChI=1S/C28H41N3O4/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/h10,19-20,22-23H,1-9,11-18H2,(H,29,33)(H,30,34)
• InChIKey: PUAPUYXWCRCUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.960734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8470676
• LogD (pH = 7.4): 3.8470683
• Log P: 3.8470683
• Molar Refractivity: 138.2414 cm^3
• Polarizability: 52.983025 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: 3.42
• LOG S: -7.76
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8