5-(diethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid

• ChemBase编号: 249273
• 分子式: C13H20N2O5S
• 平均质量: 316.3733
• 单一同位素质量: 316.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)NCCO)N(CC)CC
• Canonical SMILES: OCCNc1ccc(cc1C(=O)O)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C13H20N2O5S/c1-3-15(4-2)21(19,20)10-5-6-12(14-7-8-16)11(9-10)13(17)18/h5-6,9,14,16H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: PDFYTPYMRMERDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid
• IUPAC传统名: 5-(diethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid
• 别名: 5-[(diethylamino)sulfonyl]-2-[(2-hydroxyethyl)amino]benzoic acid

登记号

• MDL号: MFCD06655662
• PubChem SID: 164305183
• PubChem CID: 4962232

理论计算性质

• Acid pKa: 4.2401843
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.4504096
• LogD (pH = 7.4): -2.175215
• Log P: 0.83050364
• 摩尔折射率: 81.2488 cm^3
• 极化性: 30.843245 Å^3
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.217

产品相关信息

• 纯度: 95%