N-(4-ethoxyphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase ID: 328194
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H20N4O2/c1-2-22-15-6-4-13(5-7-15)18-16(21)19-8-3-9-20-12-17-10-14(20)11-19/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,18,21)
• InChIKey: RMQPVXVSUULNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• Synonyms: N-(4-ethoxyphenyl)-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.989567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6869839
• LogD (pH = 7.4): 1.129569
• Log P: 1.1620146
• Molar Refractivity: 85.8409 cm^3
• Polarizability: 31.91055 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -2.1
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3