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

• ChemBase编号: 823265
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S(=O)(=O)(N(Cc1nc(no1)CCOC)C)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: COCCc1noc(n1)CN(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H22N4O5S/c1-19(2)16(21)12-6-5-7-13(10-12)26(22,23)20(3)11-15-17-14(18-25-15)8-9-24-4/h5-7,10H,8-9,11H2,1-4H3
• InChIKey: MHKPEJKLIIWEKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5494719
• LogD (pH = 7.4): 0.54947203
• Log P: 0.54947203
• 摩尔折射率: 97.214 cm^3
• 极化性: 36.788086 Å^3
• 极化表面积: 105.84 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: 0
• Log P: 0.0
• LOG S: -3.3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7