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

• ChemBase编号: 496849
• 分子式: C12H16N4O4S2
• 平均质量: 344.40984
• 单一同位素质量: 344.06129701
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1sccc1S(=O)(=O)N)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C12H16N4O4S2/c1-7(2)11-14-9(15-20-11)6-16(3)12(17)10-8(4-5-21-10)22(13,18)19/h4-5,7H,6H2,1-3H3,(H2,13,18,19)
• InChIKey: HTOXTRBBEAFLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.989791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2136881
• LogD (pH = 7.4): 1.2037503
• Log P: 1.2138166
• 摩尔折射率: 82.3591 cm^3
• 极化性: 31.211786 Å^3
• 极化表面积: 119.39 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: 1
• Log P: -0.57
• LOG S: -2.53
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 5