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

• ChemBase ID: 314512
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C19H19N3O4/c23-18(12-22-13-19(24)26-20-22)21-8-9-25-16(11-21)10-15-6-3-5-14-4-1-2-7-17(14)15/h1-7,13,16H,8-12H2
• InChIKey: KEHSRHPRNYRCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-{2-[2-(1-naphthylmethyl)-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): -2.1504934
• LogD (pH = 7.4): -2.1504946
• Log P: -2.1310287
• Molar Refractivity: 125.8591 cm^3
• Polarizability: 37.193157 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: 2.17
• LOG S: -3.64
• Polar Surface Area: 82.51 Å^2
• Rotatable Bonds: 5