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

• ChemBase编号: 229272
• 分子式: C13H19ClN2O3S
• 平均质量: 318.81956
• 单一同位素质量: 318.08049116
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1C)NC(=O)CCl)CC
• InChI: InChI=1S/C13H19ClN2O3S/c1-4-16(5-2)20(18,19)12-8-11(7-6-10(12)3)15-13(17)9-14/h6-8H,4-5,9H2,1-3H3,(H,15,17)
• InChIKey: WKGXLOYZXZMPED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
• IUPAC传统名: 2-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]acetamide
• 别名: 2-Chloro-N-(3-diethylsulfamoyl-4-methyl-phenyl)-acetamide

登记号

• MDL号: MFCD03147358
• PubChem SID: 164285182
• PubChem CID: 3409404

理论计算性质

• Acid pKa: 13.25633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0287201
• LogD (pH = 7.4): 2.0287197
• Log P: 2.0287201
• 摩尔折射率: 82.1639 cm^3
• 极化性: 31.502926 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

• 熔点: 70 - 72°C
• 疏水性(logP): 2.986

产品相关信息

• 纯度: 95%