N-(2-methanesulfonamidoethyl)-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 719777
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: S(=O)(=O)(NCCNC(=O)c1c(c(cc(c1C)C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H22N2O3S/c1-9-8-10(2)12(4)13(11(9)3)14(17)15-6-7-16-20(5,18)19/h8,16H,6-7H2,1-5H3,(H,15,17)
• InChIKey: SJPBYBIUQBLBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-2,3,5,6-tetramethylbenzamide
• 别名: 2,3,5,6-tetramethyl-N-{2-[(methylsulfonyl)amino]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.524849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6181486
• LogD (pH = 7.4): 1.6181204
• Log P: 1.6181493
• 摩尔折射率: 81.1925 cm^3
• 极化性: 31.080347 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.82
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4