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

• ChemBase ID: 564231
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C23H35N3O4/c1-16(2)24-22(28)19-14-26(13-18-11-8-12-30-18)15-20(21(19)27)23(29)25-17-9-6-4-3-5-7-10-17/h14-18H,3-13H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: IYDNFKHVHLZNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.948664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.545132
• LogD (pH = 7.4): 2.5451326
• Log P: 2.5451326
• Molar Refractivity: 116.1358 cm^3
• Polarizability: 44.75899 Å^3
• Polar Surface Area: 87.74 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: 1.56
• LOG S: -5.82
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 5