N3-cyclooctyl-N5-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 819698
• Molecular Formular: C24H33N3O4
• Molecular Mass: 427.53652
• Monoisotopic Mass: 427.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCCC1)C(=O)NC(c1occc1)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(c1ccco1)C)C(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C24H33N3O4/c1-16(2)27-14-19(23(29)25-17(3)21-12-9-13-31-21)22(28)20(15-27)24(30)26-18-10-7-5-4-6-8-11-18/h9,12-18H,4-8,10-11H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: UUHOQFVZARMRGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclooctyl-N5-[1-(furan-2-yl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclooctyl-N5-[1-(furan-2-yl)ethyl]-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclooctyl-N'-[1-(2-furyl)ethyl]-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.794631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3278377
• LogD (pH = 7.4): 3.3278368
• Log P: 3.3278382
• Molar Refractivity: 119.3034 cm^3
• Polarizability: 45.722866 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.77
• LOG S: -6.73
• Polar Surface Area: 93.34 Å^2
• Rotatable Bonds: 5