5-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 693364
• Molecular Formular: C14H14N4O4
• Molecular Mass: 302.28536
• Monoisotopic Mass: 302.10150495
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(Cc1onc(c1)CC)C)cc2)[O-]
• Canonical SMILES: CCc1noc(c1)CN(C(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C14H14N4O4/c1-3-10-7-11(21-15-10)8-17(2)14(19)9-4-5-13-12(6-9)16-22-18(13)20/h4-7H,3,8H2,1-2H3
• InChIKey: FSMAZIGVIFJNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23829669
• LogD (pH = 7.4): 0.23829995
• Log P: 0.2383
• Molar Refractivity: 99.9596 cm^3
• Polarizability: 29.238678 Å^3
• Polar Surface Area: 99.31 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: 0.28
• LOG S: -2.96
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 4