2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide

• ChemBase编号: 233604
• 分子式: C13H18Cl2N2O3S
• 平均质量: 353.26462
• 单一同位素质量: 352.04151881
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)C(Cl)C)Cl)CC
• InChI: InChI=1S/C13H18Cl2N2O3S/c1-4-17(5-2)21(19,20)10-6-7-11(15)12(8-10)16-13(18)9(3)14/h6-9H,4-5H2,1-3H3,(H,16,18)
• InChIKey: DBSVVISNWNONNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide
• IUPAC传统名: 2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide
• 别名: 2-chloro-N-{2-chloro-5-[(diethylamino)sulfonyl]phenyl}propanamide

登记号

• MDL号: MFCD04621467
• PubChem SID: 164289514
• PubChem CID: 3734989

理论计算性质

• Acid pKa: 11.841609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6881075
• LogD (pH = 7.4): 2.6880927
• Log P: 2.6881077
• 摩尔折射率: 86.4214 cm^3
• 极化性: 33.52696 Å^3
• 极化表面积: 66.48 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): 2.969

产品相关信息

• 纯度: 95%