5-(diethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid

• ChemBase编号: 241687
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)N1CCOCC1)CC
• InChI: InChI=1S/C15H22N2O5S/c1-3-17(4-2)23(20,21)12-5-6-14(13(11-12)15(18)19)16-7-9-22-10-8-16/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,19)
• InChIKey: VUCMZJWEELKWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
• IUPAC传统名: 5-(diethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
• 别名: 5-[(diethylamino)sulfonyl]-2-morpholin-4-ylbenzoic acid

登记号

• MDL号: MFCD06366735
• PubChem SID: 164297597
• PubChem CID: 2577517

理论计算性质

• Acid pKa: 4.1364183
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.09166341
• LogD (pH = 7.4): -1.7883229
• Log P: 1.2873709
• 摩尔折射率: 88.2658 cm^3
• 极化性: 33.85401 Å^3
• 极化表面积: 87.15 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: 149 - 151°C
• 疏水性(logP): 2.384

产品相关信息

• 纯度: 95%