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

• ChemBase编号: 249609
• 分子式: C14H22N2O5S
• 平均质量: 330.39988
• 单一同位素质量: 330.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)NCCOC)N(CC)CC
• Canonical SMILES: COCCNc1ccc(cc1C(=O)O)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C14H22N2O5S/c1-4-16(5-2)22(19,20)11-6-7-13(15-8-9-21-3)12(10-11)14(17)18/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: AANISZQFOXUQFH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07311519
• PubChem SID: 164305519
• PubChem CID: 4962526

理论计算性质

• Acid pKa: 4.2401342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19266012
• LogD (pH = 7.4): -1.5321233
• Log P: 1.4736302
• 摩尔折射率: 86.0 cm^3
• 极化性: 32.738586 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 16 - 18°C
• 疏水性(logP): 2.839

产品相关信息

• 纯度: 95%