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

• ChemBase编号: 251611
• 分子式: C15H23ClN2O4S
• 平均质量: 362.87212
• 单一同位素质量: 362.10670591
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(OC(C)C)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CCl)OC(C)C)CC
• InChI: InChI=1S/C15H23ClN2O4S/c1-5-18(6-2)23(20,21)12-7-8-14(22-11(3)4)13(9-12)17-15(19)10-16/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)
• InChIKey: KBSQGGBPBXNYDC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971329
• PubChem SID: 164307521
• PubChem CID: 25323244

理论计算性质

• Acid pKa: 11.704346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1310103
• LogD (pH = 7.4): 2.13099
• Log P: 2.1310105
• 摩尔折射率: 92.7533 cm^3
• 极化性: 35.952583 Å^3
• 极化表面积: 75.71 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: 223 - 226°C
• 疏水性(logP): 2.784

产品相关信息

• 纯度: 95%