2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-3-methylbutanoic acid

• ChemBase编号: 252654
• 分子式: C14H19ClN2O5S
• 平均质量: 362.82906
• 单一同位素质量: 362.0703204
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(=O)O)C(C)C)c(cc1)Cl)N(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C14H19ClN2O5S/c1-8(2)12(14(19)20)16-13(18)10-7-9(5-6-11(10)15)23(21,22)17(3)4/h5-8,12H,1-4H3,(H,16,18)(H,19,20)
• InChIKey: HIHBEBSIPCAWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-3-methylbutanoic acid
• IUPAC传统名: 2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-3-methylbutanoic acid
• 别名: 2-({2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}amino)-3-methylbutanoic acid

登记号

• MDL号: MFCD08444467
• PubChem SID: 164308564
• PubChem CID: 16227362

理论计算性质

• Acid pKa: 2.885208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9267708
• LogD (pH = 7.4): -1.847506
• Log P: 1.6392325
• 摩尔折射率: 86.3633 cm^3
• 极化性: 33.91279 Å^3
• 极化表面积: 103.78 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

• 疏水性(logP): 1.619

产品相关信息

• 纯度: 95%