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

• ChemBase编号: 676712
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(NCc1nnc(o1)CC)c1ccc(C(=O)NC(C)C)cc1
• Canonical SMILES: CCc1nnc(o1)CNS(=O)(=O)c1ccc(cc1)C(=O)NC(C)C
• InChI: InChI=1S/C15H20N4O4S/c1-4-13-18-19-14(23-13)9-16-24(21,22)12-7-5-11(6-8-12)15(20)17-10(2)3/h5-8,10,16H,4,9H2,1-3H3,(H,17,20)
• InChIKey: RUHIUDMNROITSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.871875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2533154
• LogD (pH = 7.4): 0.25203615
• Log P: 0.25333187
• 摩尔折射率: 90.1879 cm^3
• 极化性: 34.22134 Å^3
• 极化表面积: 114.19 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: 2
• Log P: 1.17
• LOG S: -2.77
• 极化表面积: 114.19 Å^2
• 可自由旋转的化学键: 6