2-{5-oxo-1H,2H,3H,4H,5H,6H-azepino[4,5-b]indol-4-yl}-N-phenylacetamide

• ChemBase编号: 216741
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: c12[nH]c3c(c1CCNC(C2=O)CC(=O)Nc1ccccc1)cccc3
• Canonical SMILES: O=C(CC1NCCc2c(C1=O)[nH]c1c2cccc1)Nc1ccccc1
• InChI: InChI=1S/C20H19N3O2/c24-18(22-13-6-2-1-3-7-13)12-17-20(25)19-15(10-11-21-17)14-8-4-5-9-16(14)23-19/h1-9,17,21,23H,10-12H2,(H,22,24)
• InChIKey: XFJQLPHHGKAXEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272651
• PubChem CID: 16406959

理论计算性质

• Acid pKa: 13.211015
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6878502
• LogD (pH = 7.4): 2.4331436
• Log P: 2.4592497
• 摩尔折射率: 97.6753 cm^3
• 极化性: 38.16978 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