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

• ChemBase ID: 513253
• Molecular Formular: C25H39N3O4
• Molecular Mass: 445.59486
• Monoisotopic Mass: 445.29405674
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C25H39N3O4/c1-3-4-14-27(2)25(31)22-18-28(16-20-13-10-15-32-20)17-21(23(22)29)24(30)26-19-11-8-6-5-7-9-12-19/h17-20H,3-16H2,1-2H3,(H,26,30)
• InChIKey: KNCRVQNQPCUEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.293981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3193238
• LogD (pH = 7.4): 3.3193247
• Log P: 3.3193247
• Molar Refractivity: 125.7387 cm^3
• Polarizability: 48.434273 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -5.93
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6