2-(3-acetyl-1H-indol-1-yl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one

• ChemBase编号: 563459
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(cc(c2c1cccc2)C(=O)C)C(C(=O)N1Cc2n(cnc2)CCC1)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C(=O)C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C21H24N4O2/c1-3-19(21(27)23-9-6-10-24-14-22-11-16(24)12-23)25-13-18(15(2)26)17-7-4-5-8-20(17)25/h4-5,7-8,11,13-14,19H,3,6,9-10,12H2,1-2H3
• InChIKey: KDJGGGMPOQRFAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-acetyl-1H-indol-1-yl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one
• IUPAC传统名: 2-(3-acetylindol-1-yl)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}butan-1-one
• 别名: 1-{1-[1-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)propyl]-1H-indol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.712282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2260092
• LogD (pH = 7.4): 1.6686517
• Log P: 1.701126
• 摩尔折射率: 104.4001 cm^3
• 极化性: 40.89053 Å^3
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4