4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-2,1,3-benzoxadiazole

• ChemBase ID: 775984
• Molecular Formular: C13H13N5O3S
• Molecular Mass: 319.33902
• Monoisotopic Mass: 319.0739103
• SMILES: S(=O)(=O)(c1c2c(non2)ccc1)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=S(=O)(c1cccc2c1non2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H13N5O3S/c19-22(20,12-4-1-3-11-13(12)16-21-15-11)18-6-2-5-17-9-14-7-10(17)8-18/h1,3-4,7,9H,2,5-6,8H2
• InChIKey: CKHAQCXUEZOIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}-2,1,3-benzoxadiazole
• Synonyms: 8-(2,1,3-benzoxadiazol-4-ylsulfonyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.45859846
• LogD (pH = 7.4): -0.017126769
• Log P: 0.014766484
• Molar Refractivity: 79.3241 cm^3
• Polarizability: 31.363237 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.51
• LOG S: -1.96
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 1