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

• ChemBase编号: 385641
• 分子式: C13H16N4O5S
• 平均质量: 340.35494
• 单一同位素质量: 340.08414063
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nc(on2)CCOC)cc1)N
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H16N4O5S/c1-21-7-6-12-16-11(17-22-12)8-15-13(18)9-2-4-10(5-3-9)23(14,19)20/h2-5H,6-8H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: VZSKQKMMPKKKRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.948525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15730277
• LogD (pH = 7.4): -0.15840925
• Log P: -0.15728858
• 摩尔折射率: 82.5239 cm^3
• 极化性: 31.326965 Å^3
• 极化表面积: 137.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.82
• LOG S: -2.29
• 极化表面积: 137.41 Å^2
• 可自由旋转的化学键: 7