ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate

• ChemBase编号: 233180
• 分子式: C14H20N2O7S
• 平均质量: 360.3828
• 单一同位素质量: 360.09912199
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(OCC(=O)OCC)cc1)N(CC)CC
• Canonical SMILES: CCOC(=O)COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C14H20N2O7S/c1-4-15(5-2)24(20,21)11-7-8-13(12(9-11)16(18)19)23-10-14(17)22-6-3/h7-9H,4-6,10H2,1-3H3
• InChIKey: TZEQFXLNTIIJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
• IUPAC传统名: ethyl 2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetate
• 别名: ethyl {4-[(diethylamino)sulfonyl]-2-nitrophenoxy}acetate

登记号

• MDL号: MFCD04625441
• PubChem SID: 164289090
• PubChem CID: 3598235

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5032429
• LogD (pH = 7.4): 1.5032429
• Log P: 1.5032429
• 摩尔折射率: 86.8967 cm^3
• 极化性: 33.83016 Å^3
• 极化表面积: 118.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.312

产品相关信息

• 纯度: 95%