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

• ChemBase编号: 641780
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(2-phenoxyphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC传统名: N-(2-phenoxyphenyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• 别名: N-(2-phenoxyphenyl)-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.737435
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9881341
• LogD (pH = 7.4): 2.4307008
• Log P: 2.463165
• 摩尔折射率: 100.8699 cm^3
• 极化性: 37.87097 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.82
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3