2-chloro-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]acetamide

• ChemBase编号: 251641
• 分子式: C14H21ClN2O4S
• 平均质量: 348.84554
• 单一同位素质量: 348.09105584
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1OCC)N(CC)CC
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N(CC)CC)NC(=O)CCl
• InChI: InChI=1S/C14H21ClN2O4S/c1-4-17(5-2)22(19,20)13-9-11(16-14(18)10-15)7-8-12(13)21-6-3/h7-9H,4-6,10H2,1-3H3,(H,16,18)
• InChIKey: SMKGFFVSELERLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]acetamide
• IUPAC传统名: 2-chloro-N-[3-(diethylsulfamoyl)-4-ethoxyphenyl]acetamide
• 别名: 2-chloro-N-{3-[(diethylamino)sulfonyl]-4-ethoxyphenyl}acetamide

登记号

• MDL号: MFCD08444142
• PubChem SID: 164307551
• PubChem CID: 16226932

理论计算性质

• Acid pKa: 13.375864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7144355
• LogD (pH = 7.4): 1.7144351
• Log P: 1.7144355
• 摩尔折射率: 88.3345 cm^3
• 极化性: 34.12603 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

• 疏水性(logP): 2.585

产品相关信息

• 纯度: 95%