8-(4-chloro-3-ethoxybenzenesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase ID: 365035
• Molecular Formular: C15H18ClN3O3S
• Molecular Mass: 355.83972
• Monoisotopic Mass: 355.07574013
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CCC1)c1cc(c(cc1)Cl)OCC
• Canonical SMILES: CCOc1cc(ccc1Cl)S(=O)(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H18ClN3O3S/c1-2-22-15-8-13(4-5-14(15)16)23(20,21)19-7-3-6-18-11-17-9-12(18)10-19/h4-5,8-9,11H,2-3,6-7,10H2,1H3
• InChIKey: XZFHSAINTPWYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chloro-3-ethoxybenzenesulfonyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-(4-chloro-3-ethoxybenzenesulfonyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-[(4-chloro-3-ethoxyphenyl)sulfonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9945602
• LogD (pH = 7.4): 1.4360319
• Log P: 1.4679252
• Molar Refractivity: 89.2639 cm^3
• Polarizability: 34.97041 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -4.13
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3