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

• ChemBase ID: 856905
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C15H17N3O4S/c1-22-15(19)13-5-2-3-6-14(13)23(20,21)18-8-4-7-17-11-16-9-12(17)10-18/h2-3,5-6,9,11H,4,7-8,10H2,1H3
• InChIKey: OCUBLZUHIIEYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}benzoate
• IUPAC Traditional name: methyl 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-sulfonyl}benzoate
• Synonyms: methyl 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylsulfonyl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1948558
• LogD (pH = 7.4): 0.6363275
• Log P: 0.66822076
• Molar Refractivity: 85.2726 cm^3
• Polarizability: 33.136845 Å^3
• Polar Surface Area: 81.5 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: 1.02
• LOG S: -2.52
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 3