2-chloro-N-[2-(diethylamino)-5-(diethylsulfamoyl)phenyl]acetamide

• ChemBase编号: 251766
• 分子式: C16H26ClN3O3S
• 平均质量: 375.91394
• 单一同位素质量: 375.13834039
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(CC)CC)NC(=O)CCl)N(CC)CC
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N(CC)CC)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C16H26ClN3O3S/c1-5-19(6-2)15-10-9-13(11-14(15)18-16(21)12-17)24(22,23)20(7-3)8-4/h9-11H,5-8,12H2,1-4H3,(H,18,21)
• InChIKey: OLYDVOSRTOHPBH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971330
• PubChem SID: 164307676
• PubChem CID: 25323302

理论计算性质

• Acid pKa: 12.642816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3367934
• LogD (pH = 7.4): 2.336954
• Log P: 2.3369586
• 摩尔折射率: 101.0485 cm^3
• 极化性: 38.225704 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.801

产品相关信息

• 纯度: 95%