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

• ChemBase ID: 590015
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: [n+]1(c2c(no1)cc(C(=O)N(Cc1ncc(cc1)CC)C)cc2)[O-]
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C16H16N4O3/c1-3-11-4-6-13(17-9-11)10-19(2)16(21)12-5-7-15-14(8-12)18-23-20(15)22/h4-9H,3,10H2,1-2H3
• InChIKey: WBHAZSIDJFLKGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[(5-ethylpyridin-2-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): 0.8227506
• LogD (pH = 7.4): 0.8717367
• Log P: 0.8724
• Molar Refractivity: 106.3848 cm^3
• Polarizability: 32.286297 Å^3
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.92
• LOG S: -0.97
• Polar Surface Area: 86.17 Å^2
• Rotatable Bonds: 4