2-chloro-5-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid

• ChemBase编号: 228663
• 分子式: C14H17ClN2O5S
• 平均质量: 360.81318
• 单一同位素质量: 360.05467033
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H17ClN2O5S/c15-12-5-4-10(9-11(12)14(19)20)23(21,22)16-6-2-8-17-7-1-3-13(17)18/h4-5,9,16H,1-3,6-8H2,(H,19,20)
• InChIKey: NBUBNIUQPSVDKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid
• IUPAC传统名: 2-chloro-5-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid
• 别名: 2-Chloro-5-[3-(2-oxo-pyrrolidin-1-yl)-propylsulfamoyl]-benzoic acid

登记号

• MDL号: MFCD03150433
• PubChem SID: 164284573
• PubChem CID: 2338318

理论计算性质

• Acid pKa: 2.7419927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0939958
• LogD (pH = 7.4): -2.9033794
• Log P: 0.5970818
• 摩尔折射率: 85.2246 cm^3
• 极化性: 33.38862 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 99 - 100°C
• 疏水性(logP): 1.491

产品相关信息

• 纯度: 95%