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

• ChemBase ID: 353436
• Molecular Formular: C18H15N5O3
• Molecular Mass: 349.3434
• Monoisotopic Mass: 349.11748937
• SMILES: [n+]1(c2c(no1)cc(C(=O)NCc1c(n3c(ncc3)C)cccc1)cc2)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H15N5O3/c1-12-19-8-9-22(12)16-5-3-2-4-14(16)11-20-18(24)13-6-7-17-15(10-13)21-26-23(17)25/h2-10H,11H2,1H3,(H,20,24)
• InChIKey: JHMYYGMGBPFMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}carbamoyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-({[2-(2-methylimidazol-1-yl)phenyl]methyl}carbamoyl)-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.052048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25622365
• LogD (pH = 7.4): 0.7016616
• Log P: 0.8409
• Molar Refractivity: 126.9141 cm^3
• Polarizability: 36.57527 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.61
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 4