2-chloro-N-{[4-(diethylsulfamoyl)phenyl]methyl}acetamide

• ChemBase编号: 251671
• 分子式: C13H19ClN2O3S
• 平均质量: 318.81956
• 单一同位素质量: 318.08049116
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCl)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)CNC(=O)CCl)CC
• InChI: InChI=1S/C13H19ClN2O3S/c1-3-16(4-2)20(18,19)12-7-5-11(6-8-12)10-15-13(17)9-14/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)
• InChIKey: ONRBIRIPRHONMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[4-(diethylsulfamoyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-chloro-N-{[4-(diethylsulfamoyl)phenyl]methyl}acetamide
• 别名: 2-chloro-N-{4-[(diethylamino)sulfonyl]benzyl}acetamide

登记号

• MDL号: MFCD08518216
• PubChem SID: 164307581
• PubChem CID: 16226948

理论计算性质

• Acid pKa: 12.590485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2222035
• LogD (pH = 7.4): 1.222201
• Log P: 1.2222035
• 摩尔折射率: 80.1769 cm^3
• 极化性: 31.58314 Å^3
• 极化表面积: 66.48 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): 1.816

产品相关信息

• 纯度: 95%