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

• ChemBase编号: 230730
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(=O)O)C(C)C)ccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)NC(C(=O)O)C(C)C)CC
• InChI: InChI=1S/C16H24N2O5S/c1-5-18(6-2)24(22,23)13-9-7-8-12(10-13)15(19)17-14(11(3)4)16(20)21/h7-11,14H,5-6H2,1-4H3,(H,17,19)(H,20,21)
• InChIKey: CCEJVYSXJSKTJR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03948992
• PubChem SID: 164286640
• PubChem CID: 3825024

理论计算性质

• Acid pKa: 2.8743572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8269057
• LogD (pH = 7.4): -1.7389464
• Log P: 1.7488037
• 摩尔折射率: 91.0557 cm^3
• 极化性: 35.601566 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 110 - 112°C
• 疏水性(logP): 2.724

产品相关信息

• 纯度: 95%