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

• ChemBase编号: 555330
• 分子式: C13H16N4O4S
• 平均质量: 324.35554
• 单一同位素质量: 324.08922601
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2nc(on2)C)CC)cc1)N
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1noc(n1)C
• InChI: InChI=1S/C13H16N4O4S/c1-3-17(8-12-15-9(2)21-16-12)13(18)10-4-6-11(7-5-10)22(14,19)20/h4-7H,3,8H2,1-2H3,(H2,14,19,20)
• InChIKey: CUQKNSMOXJATER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.941583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4668574
• LogD (pH = 7.4): 0.4657331
• Log P: 0.46687183
• 摩尔折射率: 81.0164 cm^3
• 极化性: 30.574154 Å^3
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.21
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 5