N3-cyclooctyl-4-oxo-1-(oxolan-2-ylmethyl)-N5-[3-(propan-2-yloxy)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 744153
• Molecular Formular: C26H41N3O5
• Molecular Mass: 475.62084
• Monoisotopic Mass: 475.30462143
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCCOC(C)C)C(=O)NC1CCCCCCC1
• Canonical SMILES: CC(OCCCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C26H41N3O5/c1-19(2)33-15-9-13-27-25(31)22-17-29(16-21-12-8-14-34-21)18-23(24(22)30)26(32)28-20-10-6-4-3-5-7-11-20/h17-21H,3-16H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: BWIWJJGOVOABOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.955899
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.5581162
• LogD (pH = 7.4): 2.5581167
• Log P: 2.5581167
• Molar Refractivity: 132.0447 cm^3
• Polarizability: 50.981926 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -6.59
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 9