2-oxo-1-phenyl-1H,2H,3H,6H-[1,4]diazepino[6,5-b]indol-4-ium-4-olate

• ChemBase编号: 190220
• 分子式: C17H13N3O2
• 平均质量: 291.30402
• 单一同位素质量: 291.10077667
• SMILES: c12c([nH]c3c2cccc3)C=[N+](CC(=O)N1c1ccccc1)[O-]
• Canonical SMILES: [O-][N+]1=Cc2[nH]c3c(c2N(C(=O)C1)c1ccccc1)cccc3
• InChI: InChI=1S/C17H13N3O2/c21-16-11-19(22)10-15-17(13-8-4-5-9-14(13)18-15)20(16)12-6-2-1-3-7-12/h1-10,18H,11H2
• InChIKey: NARZIERVXDFWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-1-phenyl-1H,2H,3H,6H-[1,4]diazepino[6,5-b]indol-4-ium-4-olate
• IUPAC传统名: 2-oxo-1-phenyl-3H,6H-[1,4]diazepino[6,5-b]indol-4-ium-4-olate

登记号

• PubChem SID: 164246130
• PubChem CID: 1596277

理论计算性质

• Acid pKa: 12.938543
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.085153
• LogD (pH = 7.4): 2.0851521
• Log P: 2.085153
• 摩尔折射率: 85.2143 cm^3
• 极化性: 32.384914 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 1
• 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