N3-tert-butyl-4-oxo-N5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 591176
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1noc(c1)c1ccccc1)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C24H28N4O4/c1-15(2)28-13-18(21(29)19(14-28)23(31)26-24(3,4)5)22(30)25-12-17-11-20(32-27-17)16-9-7-6-8-10-16/h6-11,13-15H,12H2,1-5H3,(H,25,30)(H,26,31)
• InChIKey: MXQPFFWRNFMORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-tert-butyl-4-oxo-N5-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-tert-butyl-1-isopropyl-4-oxo-N5-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-(tert-butyl)-1-isopropyl-4-oxo-N'-[(5-phenyl-3-isoxazolyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.410969
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2298112
• LogD (pH = 7.4): 2.229812
• Log P: 2.2298121
• Molar Refractivity: 122.0166 cm^3
• Polarizability: 47.30118 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -6.79
• Polar Surface Area: 106.23 Å^2
• Rotatable Bonds: 6