ethyl 4-oxo-5-phenoxy-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 337127
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(c(=O)c(cn(c1)Cc1cnccc1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2cccnc2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C20H18N2O4/c1-2-25-20(24)17-13-22(12-15-7-6-10-21-11-15)14-18(19(17)23)26-16-8-4-3-5-9-16/h3-11,13-14H,2,12H2,1H3
• InChIKey: PRUHYEFYKBUBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxo-5-phenoxy-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-5-phenoxy-1-(pyridin-3-ylmethyl)pyridine-3-carboxylate
• Synonyms: ethyl 4-oxo-5-phenoxy-1-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0359988
• LogD (pH = 7.4): 3.0438063
• Log P: 3.043907
• Molar Refractivity: 97.1861 cm^3
• Polarizability: 37.035282 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -2.75
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 7