N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-sulfamoylbenzamide

• ChemBase编号: 848235
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2nc(on2)C2CCC2)CC)cc1)N
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H20N4O4S/c1-2-20(10-14-18-15(24-19-14)11-4-3-5-11)16(21)12-6-8-13(9-7-12)25(17,22)23/h6-9,11H,2-5,10H2,1H3,(H2,17,22,23)
• InChIKey: MAWNEOFFWXNREM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-sulfamoylbenzamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylbenzamide

理论计算性质

JChem

• Acid pKa: 9.941583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6022937
• LogD (pH = 7.4): 1.6011695
• Log P: 1.6023082
• 摩尔折射率: 93.0166 cm^3
• 极化性: 35.337387 Å^3
• 极化表面积: 119.39 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: 0.15
• LOG S: -3.29
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6