N-(4-methylphenyl)-2-{5-oxo-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-yl}acetamide

• ChemBase编号: 216631
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12[nH]c3c(c1CCNC(C2=O)CC(=O)Nc1ccc(cc1)C)cccc3
• Canonical SMILES: Cc1ccc(cc1)NC(=O)CC1NCCc2c(C1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C21H21N3O2/c1-13-6-8-14(9-7-13)23-19(25)12-18-21(26)20-16(10-11-22-18)15-4-2-3-5-17(15)24-20/h2-9,18,22,24H,10-12H2,1H3,(H,23,25)
• InChIKey: JXOQKMZOOIJUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methylphenyl)-2-{5-oxo-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-yl}acetamide
• IUPAC传统名: N-(4-methylphenyl)-2-{5-oxo-1H,2H,3H,4H,6H-azepino[4,5-b]indol-4-yl}acetamide

登记号

• PubChem SID: 164272541
• PubChem CID: 16406894

理论计算性质

• Acid pKa: 13.24293
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2012715
• LogD (pH = 7.4): 2.9465652
• Log P: 2.972671
• 摩尔折射率: 102.7165 cm^3
• 极化性: 39.93547 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds