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

• ChemBase编号: 532655
• 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)COC)CC)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: COCc1noc(n1)CN(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)CC
• InChI: InChI=1S/C16H22N4O5S/c1-5-20(10-15-17-14(11-24-4)18-25-15)26(22,23)13-8-6-7-12(9-13)16(21)19(2)3/h6-9H,5,10-11H2,1-4H3
• InChIKey: PGAMQZVLXKBMFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})sulfamoyl]-N,N-dimethylbenzamide
• IUPAC传统名: 3-[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})sulfamoyl]-N,N-dimethylbenzamide
• 别名: 3-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]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): 0.70847565
• LogD (pH = 7.4): 0.7084757
• Log P: 0.70847577
• 摩尔折射率: 97.2632 cm^3
• 极化性: 36.86028 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: 0.36
• LOG S: -2.3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7