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

• ChemBase ID: 340815
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCc1ncccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1)CC(=C)C
• InChI: InChI=1S/C28H38N4O3/c1-4-32(18-21(2)3)28(35)25-20-31(17-15-22-12-10-11-16-29-22)19-24(26(25)33)27(34)30-23-13-8-6-5-7-9-14-23/h10-12,16,19-20,23H,2,4-9,13-15,17-18H2,1,3H3,(H,30,34)
• InChIKey: VMGCIYLGDZAMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclooctyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-cyclooctyl-N3-ethyl-N3-(2-methylprop-2-en-1-yl)-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N'-cyclooctyl-N-ethyl-N-(2-methyl-2-propen-1-yl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7011096
• LogD (pH = 7.4): 3.7331161
• Log P: 3.733541
• Molar Refractivity: 138.4366 cm^3
• Polarizability: 53.152985 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -6.74
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8