N-(2-phenoxyphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase ID: 641780
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c25-20(23-11-6-12-24-15-21-13-16(24)14-23)22-18-9-4-5-10-19(18)26-17-7-2-1-3-8-17/h1-5,7-10,13,15H,6,11-12,14H2,(H,22,25)
• InChIKey: LJZXXUWDISPXMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC Traditional name: N-(2-phenoxyphenyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• Synonyms: N-(2-phenoxyphenyl)-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.737435
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9881341
• LogD (pH = 7.4): 2.4307008
• Log P: 2.463165
• Molar Refractivity: 100.8699 cm^3
• Polarizability: 37.87097 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: 2.43
• LOG S: -3.82
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3