8-(1-benzofuran-2-sulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 383651
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: S(=O)(=O)(c1oc2c(c1)cccc2)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=S(=O)(c1cc2c(o1)cccc2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H15N3O3S/c19-22(20,15-8-12-4-1-2-5-14(12)21-15)18-7-3-6-17-11-16-9-13(17)10-18/h1-2,4-5,8-9,11H,3,6-7,10H2
• InChIKey: JBHKUHJBNYCJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4397954
• LogD (pH = 7.4): 0.88126564
• Log P: 0.9131582
• Molar Refractivity: 81.3417 cm^3
• Polarizability: 33.044655 Å^3
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.12
• LOG S: -2.47
• Polar Surface Area: 68.34 Å^2
• Rotatable Bonds: 1