3-(2-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 858370
• Molecular Formular: C15H16ClN3O4
• Molecular Mass: 337.75824
• Monoisotopic Mass: 337.08293369
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C15H16ClN3O4/c16-13-4-2-1-3-11(13)7-12-8-18(5-6-22-12)14(20)9-19-10-15(21)23-17-19/h1-4,10,12H,5-9H2
• InChIKey: SKSJZCIYPGMPPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-(2-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-{2-[2-(2-chlorobenzyl)-4-morpholinyl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.719969
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5359256
• LogD (pH = 7.4): -2.5359266
• Log P: -2.5177896
• Molar Refractivity: 114.2137 cm^3
• Polarizability: 31.707598 Å^3
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.71
• LOG S: -3.13
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5