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

• ChemBase编号: 689948
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(c2nc(no2)C)CC)cc(c1C)C)N
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H20N4O4S/c1-5-12(15-17-10(4)19-23-15)18-14(20)11-6-8(2)9(3)13(7-11)24(16,21)22/h6-7,12H,5H2,1-4H3,(H,18,20)(H2,16,21,22)
• InChIKey: TWXPTGZLTIPTIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.177729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.898811
• LogD (pH = 7.4): 1.898158
• Log P: 1.8988194
• 摩尔折射率: 90.4714 cm^3
• 极化性: 34.077015 Å^3
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.57
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 5