N-[3-(3-acetamidophenoxy)propyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

• ChemBase编号: 80282
• 分子式: C21H20N4O6
• 平均质量: 424.4067
• 单一同位素质量: 424.13828438
• SMILES: [N+](=O)(c1ccc2c(c1)c(c[nH]2)C(=O)C(=O)NCCCOc1cccc(c1)NC(=O)C)[O-]
• Canonical SMILES: CC(=O)Nc1cccc(c1)OCCCNC(=O)C(=O)c1c[nH]c2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C21H20N4O6/c1-13(26)24-14-4-2-5-16(10-14)31-9-3-8-22-21(28)20(27)18-12-23-19-7-6-15(25(29)30)11-17(18)19/h2,4-7,10-12,23H,3,8-9H2,1H3,(H,22,28)(H,24,26)
• InChIKey: SGQYJTUYBVDIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-acetamidophenoxy)propyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
• IUPAC传统名: N-[3-(3-acetamidophenoxy)propyl]-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
• 别名: N1-{3-[3-(acetylamino)phenoxy]propyl}-2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide

登记号

• MDL号: MFCD00829547
• PubChem SID: 162067402
• PubChem CID: 2775977

理论计算性质

• Acid pKa: 11.392933
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8876863
• LogD (pH = 7.4): 1.8876446
• Log P: 1.8876868
• 摩尔折射率: 113.6664 cm^3
• 极化性: 43.05858 Å^3
• 极化表面积: 146.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true