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

• ChemBase ID: 352722
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H18N4O3/c1-23-15(21)13-5-2-3-6-14(13)18-16(22)19-7-4-8-20-11-17-9-12(20)10-19/h2-3,5-6,9,11H,4,7-8,10H2,1H3,(H,18,22)
• InChIKey: RFCARVKREVFGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.785824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1413239
• LogD (pH = 7.4): 1.5838925
• Log P: 1.6163548
• Molar Refractivity: 86.6544 cm^3
• Polarizability: 32.00265 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -2.82
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3