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

• ChemBase ID: 543955
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CCC1)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCS(=O)(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H21N3O3S/c1-14-3-5-16(6-4-14)22-9-10-23(20,21)19-8-2-7-18-13-17-11-15(18)12-19/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: VAHYAIQYLIMPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(4-methylphenoxy)ethanesulfonyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 8-[2-(4-methylphenoxy)ethanesulfonyl]-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• Synonyms: 8-{[2-(4-methylphenoxy)ethyl]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): 0.38649017
• LogD (pH = 7.4): 0.8279772
• Log P: 0.8598779
• Molar Refractivity: 88.8155 cm^3
• Polarizability: 34.828625 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -3.14
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4