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

• ChemBase编号: 231649
• 分子式: C14H21ClN2O3S
• 平均质量: 332.84614
• 单一同位素质量: 332.09614122
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)ccc1C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1C)NC(=O)C(Cl)C)CC
• InChI: InChI=1S/C14H21ClN2O3S/c1-5-17(6-2)21(19,20)13-9-12(8-7-10(13)3)16-14(18)11(4)15/h7-9,11H,5-6H2,1-4H3,(H,16,18)
• InChIKey: MAQHTOOGZOBAGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03984464
• PubChem SID: 164287559
• PubChem CID: 3766455

理论计算性质

• Acid pKa: 13.135425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5974844
• LogD (pH = 7.4): 2.5974836
• Log P: 2.5974844
• 摩尔折射率: 86.6578 cm^3
• 极化性: 33.333668 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

• 疏水性(logP): 3.515

产品相关信息

• 纯度: 95%