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

• ChemBase ID: 711916
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCc1noc(c1)c1ccccc1)C(CC)C
• InChI: InChI=1S/C23H26N4O4/c1-4-15(3)27-13-18(22(29)24-5-2)21(28)19(14-27)23(30)25-12-17-11-20(31-26-17)16-9-7-6-8-10-16/h6-11,13-15H,4-5,12H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: PQHIYKFXLYWCDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0551822
• LogD (pH = 7.4): 2.0551825
• Log P: 2.055183
• Molar Refractivity: 117.4836 cm^3
• Polarizability: 45.46109 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -6.37
• Polar Surface Area: 106.23 Å^2
• Rotatable Bonds: 6