3-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}sulfamoyl)-N,N-dimethylbenzamide

• ChemBase编号: 745200
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNS(=O)(=O)c1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C15H20N4O5S/c1-19(2)15(20)11-5-4-6-12(9-11)25(21,22)16-8-7-14-17-13(10-23-3)18-24-14/h4-6,9,16H,7-8,10H2,1-3H3
• InChIKey: NAGQQUPSXIVFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}sulfamoyl)-N,N-dimethylbenzamide
• IUPAC传统名: 3-({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}sulfamoyl)-N,N-dimethylbenzamide
• 别名: 3-[({2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)sulfonyl]-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.880848
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31386855
• LogD (pH = 7.4): 0.31257585
• Log P: 0.31388515
• 摩尔折射率: 92.3173 cm^3
• 极化性: 35.038033 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.59
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 7