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

• ChemBase ID: 850423
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1Cc2n(cnc2)CCC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCCn2c(C1)cnc2)OC
• InChI: InChI=1S/C15H19N3O4S/c1-21-13-4-5-14(22-2)15(8-13)23(19,20)18-7-3-6-17-11-16-9-12(17)10-18/h4-5,8-9,11H,3,6-7,10H2,1-2H3
• InChIKey: UHLOZPAIAMGISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,5-dimethoxybenzenesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-(2,5-dimethoxybenzenesulfonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-[(2,5-dimethoxyphenyl)sulfonyl]-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): -0.123963684
• LogD (pH = 7.4): 0.317508
• Log P: 0.34940127
• Molar Refractivity: 86.1737 cm^3
• Polarizability: 33.74213 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.36
• LOG S: -2.82
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3