2-{[3-(diethylsulfamoyl)phenyl]formamido}acetic acid

• ChemBase编号: 228621
• 分子式: C13H18N2O5S
• 平均质量: 314.35742
• 单一同位素质量: 314.09364269
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)O)ccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)NCC(=O)O)CC
• InChI: InChI=1S/C13H18N2O5S/c1-3-15(4-2)21(19,20)11-7-5-6-10(8-11)13(18)14-9-12(16)17/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: OQCNYZAIDKEDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(diethylsulfamoyl)phenyl]formamido}acetic acid
• IUPAC传统名: {[3-(diethylsulfamoyl)phenyl]formamido}acetic acid
• 别名: (3-Diethylsulfamoyl-benzoylamino)-acetic acid

登记号

• MDL号: MFCD03147240
• PubChem SID: 164284531
• PubChem CID: 2366399

理论计算性质

• Acid pKa: 2.6043644
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5129359
• LogD (pH = 7.4): -3.2140179
• Log P: 0.2925443
• 摩尔折射率: 77.5662 cm^3
• 极化性: 30.122786 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: 69 - 71°C
• 疏水性(logP): 1.267

产品相关信息

• 纯度: 95%