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

• ChemBase编号: 324346
• 分子式: C16H20N4O5S
• 平均质量: 380.4188
• 单一同位素质量: 380.11544076
• SMILES: S(=O)(=O)(NCc1nc(no1)CC)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: CCc1noc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1COCC1
• InChI: InChI=1S/C16H20N4O5S/c1-2-14-19-15(25-20-14)9-17-26(22,23)13-5-3-4-11(8-13)16(21)18-12-6-7-24-10-12/h3-5,8,12,17H,2,6-7,9-10H2,1H3,(H,18,21)
• InChIKey: VMYOCEMDCUIUNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.857312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.60721445
• LogD (pH = 7.4): 0.6058499
• Log P: 0.60723203
• 摩尔折射率: 94.5048 cm^3
• 极化性: 36.081745 Å^3
• 极化表面积: 123.42 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: 0.01
• LOG S: -3.29
• 极化表面积: 123.42 Å^2
• 可自由旋转的化学键: 6