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

• ChemBase编号: 599970
• 分子式: C15H18N4O5S
• 平均质量: 366.39222
• 单一同位素质量: 366.0997907
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCc2nc(on2)C2OCCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H18N4O5S/c16-25(21,22)11-5-3-10(4-6-11)14(20)17-8-7-13-18-15(24-19-13)12-2-1-9-23-12/h3-6,12H,1-2,7-9H2,(H,17,20)(H2,16,21,22)
• InChIKey: BVDCFQYMYQPKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.950953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.39248246
• LogD (pH = 7.4): 0.3913822
• Log P: 0.39249662
• 摩尔折射率: 89.8102 cm^3
• 极化性: 34.333214 Å^3
• 极化表面积: 137.41 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: 7
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.34
• 极化表面积: 137.41 Å^2
• 可自由旋转的化学键: 6