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

• ChemBase编号: 424226
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2nc(no2)C(C)C)CC)cc1)N
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C15H20N4O4S/c1-4-19(9-13-17-14(10(2)3)18-23-13)15(20)11-5-7-12(8-6-11)24(16,21)22/h5-8,10H,4,9H2,1-3H3,(H2,16,21,22)
• InChIKey: HHMNURVLYAKCDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.941431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6524888
• LogD (pH = 7.4): 1.6513642
• Log P: 1.6525033
• 摩尔折射率: 90.2178 cm^3
• 极化性: 34.22085 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: 0.1
• LOG S: -3.17
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6