N-cyclohexyl-N-ethyl-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 760282
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C2CCCCC2)CC)cc(c1C)C)N
• Canonical SMILES: CCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C1CCCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-4-19(15-8-6-5-7-9-15)17(20)14-10-12(2)13(3)16(11-14)23(18,21)22/h10-11,15H,4-9H2,1-3H3,(H2,18,21,22)
• InChIKey: WIMHIGXAGNKCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-ethyl-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-cyclohexyl-N-ethyl-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-cyclohexyl-N-ethyl-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.175923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0601819
• LogD (pH = 7.4): 3.0595462
• Log P: 3.0601902
• 摩尔折射率: 92.9329 cm^3
• 极化性: 35.979866 Å^3
• 极化表面积: 80.47 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: 1
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 4