3-({[(2-phenoxypyridin-3-yl)methyl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 452498
• Molecular Formular: C16H14N4O4
• Molecular Mass: 326.30676
• Monoisotopic Mass: 326.10150495
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C16H14N4O4/c21-14(10-20-11-15(22)24-19-20)18-9-12-5-4-8-17-16(12)23-13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H-,18,19,21,22)
• InChIKey: FUVMNGWJYHAAOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-phenoxypyridin-3-yl)methyl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-({[(2-phenoxypyridin-3-yl)methyl]carbamoyl}methyl)-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-(2-oxo-2-{[(2-phenoxy-3-pyridinyl)methyl]amino}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7522562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6165698
• LogD (pH = 7.4): -2.6165214
• Log P: -3.8864949
• Molar Refractivity: 115.4099 cm^3
• Polarizability: 31.863749 Å^3
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.84
• LOG S: -2.31
• Polar Surface Area: 104.19 Å^2
• Rotatable Bonds: 7