N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 321894
• 分子式: C13H16N4O4S2
• 平均质量: 356.42054
• 单一同位素质量: 356.06129701
• SMILES: c1(S(=O)(=O)N)c(C(=O)NCCc2nc(on2)C2CCC2)scc1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C13H16N4O4S2/c14-23(19,20)9-5-7-22-11(9)12(18)15-6-4-10-16-13(21-17-10)8-2-1-3-8/h5,7-8H,1-4,6H2,(H,15,18)(H2,14,19,20)
• InChIKey: LGJKKZWGSHIKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.975962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1186824
• LogD (pH = 7.4): 1.1084274
• Log P: 1.118815
• 摩尔折射率: 84.9606 cm^3
• 极化性: 32.327538 Å^3
• 极化表面积: 128.18 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: -0.4
• LOG S: -2.77
• 极化表面积: 128.18 Å^2
• 可自由旋转的化学键: 6