ethyl 1-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 608941
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c1(cn(c2c([nH]c(=O)cc2C)C)cc(c1=O)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)c1c(C)cc(=O)[nH]c1C
• InChI: InChI=1S/C21H20N2O5/c1-4-27-21(26)16-11-23(19-13(2)10-18(24)22-14(19)3)12-17(20(16)25)28-15-8-6-5-7-9-15/h5-12H,4H2,1-3H3,(H,22,24)
• InChIKey: FTHKZHWDWZZZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,4-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-4-oxo-5-phenoxypyridine-3-carboxylate
• Synonyms: ethyl 2',4'-dimethyl-4,6'-dioxo-5-phenoxy-1',6'-dihydro-4H-1,3'-bipyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5886662
• LogD (pH = 7.4): 2.588638
• Log P: 2.5886664
• Molar Refractivity: 106.5078 cm^3
• Polarizability: 39.406567 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.31
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 6