5-(diethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid

• ChemBase编号: 231999
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(c1cc(c(N2CCCC2)cc1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)N1CCCC1)CC
• InChI: InChI=1S/C15H22N2O4S/c1-3-17(4-2)22(20,21)12-7-8-14(13(11-12)15(18)19)16-9-5-6-10-16/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: HNBOWLIJCWGZLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC传统名: 5-(diethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid
• 别名: 5-Diethylsulfamoyl-2-pyrrolidin-1-yl-benzoic acid

登记号

• MDL号: MFCD03985180
• PubChem SID: 164287909
• PubChem CID: 2440005

理论计算性质

• Acid pKa: 4.1621466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5560157
• LogD (pH = 7.4): -1.1479019
• Log P: 1.9116689
• 摩尔折射率: 86.7323 cm^3
• 极化性: 33.121178 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 150 - 152°C
• 疏水性(logP): 3.363

产品相关信息

• 纯度: 95%