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

• ChemBase编号: 394416
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S(=O)(=O)(NCc1nc(on1)COC)c1cc(C(=O)N(CC)C)ccc1
• Canonical SMILES: COCc1onc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)N(CC)C
• InChI: InChI=1S/C15H20N4O5S/c1-4-19(2)15(20)11-6-5-7-12(8-11)25(21,22)16-9-13-17-14(10-23-3)24-18-13/h5-8,16H,4,9-10H2,1-3H3
• InChIKey: XDRUQQXQMICWDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.857081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47287133
• LogD (pH = 7.4): 0.47150606
• Log P: 0.47288886
• 摩尔折射率: 92.3665 cm^3
• 极化性: 35.037113 Å^3
• 极化表面积: 114.63 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.91
• 极化表面积: 114.63 Å^2