ethyl 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase ID: 490608
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)[C@@H]1[C@H](COC1)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)[C@H]1COC[C@@H]1OCC
• InChI: InChI=1S/C20H23NO6/c1-3-25-18-13-24-12-16(18)21-10-15(20(23)26-4-2)19(22)17(11-21)27-14-8-6-5-7-9-14/h5-11,16,18H,3-4,12-13H2,1-2H3/t16-,18-/m0/s1
• InChIKey: VUCSBAYLFVGCOK-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-oxo-5-phenoxypyridine-3-carboxylate
• Synonyms: ethyl 1-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7479722
• LogD (pH = 7.4): 2.7479722
• Log P: 2.7479722
• Molar Refractivity: 98.9374 cm^3
• Polarizability: 38.24552 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.51
• LOG S: -3.21
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 8