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

• ChemBase ID: 549664
• Molecular Formular: C15H16FN3O4
• Molecular Mass: 321.3036432
• Monoisotopic Mass: 321.11248423
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C15H16FN3O4/c16-12-3-1-11(2-4-12)7-13-8-18(5-6-22-13)14(20)9-19-10-15(21)23-17-19/h1-4,10,13H,5-9H2
• InChIKey: BVVVRSKYLIQOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7199686
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9972682
• LogD (pH = 7.4): -2.9972694
• Log P: -2.9780383
• Molar Refractivity: 109.6253 cm^3
• Polarizability: 29.541994 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: 1.14
• LOG S: -2.52
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5