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

• ChemBase编号: 252616
• 分子式: C15H21ClN2O5S
• 平均质量: 376.85564
• 单一同位素质量: 376.08597046
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(=O)O)C(CC)C)c(cc1)Cl)N(C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H21ClN2O5S/c1-5-9(2)13(15(20)21)17-14(19)11-8-10(6-7-12(11)16)24(22,23)18(3)4/h6-9,13H,5H2,1-4H3,(H,17,19)(H,20,21)
• InChIKey: SMRDFIFPOUWYQZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444434
• PubChem SID: 164308526
• PubChem CID: 16227331

理论计算性质

• Acid pKa: 2.9814794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3956561
• LogD (pH = 7.4): -1.3929533
• Log P: 2.0838013
• 摩尔折射率: 90.9643 cm^3
• 极化性: 35.73399 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

• 疏水性(logP): 2.148

产品相关信息

• 纯度: 95%