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

• ChemBase编号: 671511
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCc1nc(on1)C1CCC1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C17H22N4O4S/c1-21(2)17(22)13-7-4-8-14(11-13)26(23,24)18-10-9-15-19-16(25-20-15)12-5-3-6-12/h4,7-8,11-12,18H,3,5-6,9-10H2,1-2H3
• InChIKey: LGXWNUFJZYZOIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.880907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6788747
• LogD (pH = 7.4): 1.6775821
• Log P: 1.6788913
• 摩尔折射率: 97.8641 cm^3
• 极化性: 37.16436 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.28
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6