ethyl 1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 737644
• Molecular Formular: C19H18N2O4S
• Molecular Mass: 370.42222
• Monoisotopic Mass: 370.09872807
• SMILES: c1(c(=O)c(cn(c1)Cc1nc(cs1)C)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2scc(n2)C)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C19H18N2O4S/c1-3-24-19(23)15-9-21(11-17-20-13(2)12-26-17)10-16(18(15)22)25-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3
• InChIKey: PZLGHRCLVPUNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylate
• Synonyms: ethyl 1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1234663
• LogD (pH = 7.4): 3.1248906
• Log P: 3.1249087
• Molar Refractivity: 98.4699 cm^3
• Polarizability: 37.504845 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: 3.03
• LOG S: -4.49
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 7