4-methyl-N,N-bis(prop-2-yn-1-yl)benzene-1-sulfonamide

• ChemBase编号: 309839
• 分子式: C13H13NO2S
• 平均质量: 247.31282
• 单一同位素质量: 247.06669966
• SMILES: S(=O)(=O)(c1ccc(cc1)C)N(CC#C)CC#C
• Canonical SMILES: C#CCN(S(=O)(=O)c1ccc(cc1)C)CC#C
• InChI: InChI=1S/C13H13NO2S/c1-4-10-14(11-5-2)17(15,16)13-8-6-12(3)7-9-13/h1-2,6-9H,10-11H2,3H3
• InChIKey: NNPRNGRENISUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N,N-bis(prop-2-yn-1-yl)benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N,N-bis(prop-2-yn-1-yl)benzenesulfonamide
• 别名: 4-methyl-N,N-di-2-propyn-1-ylbenzenesulfonamide

登记号

• MDL号: MFCD22575206

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9962162
• LogD (pH = 7.4): 1.9962162
• Log P: 1.9962162
• 摩尔折射率: 68.2109 cm^3
• 极化性: 26.219086 Å^3
• 极化表面积: 37.38 Å^2