(benzylsulfamoyl)({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 525532
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: n1c(noc1CCNS(=O)(=O)NCc1ccccc1)c1cnccc1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H17N5O3S/c22-25(23,19-11-13-5-2-1-3-6-13)18-10-8-15-20-16(21-24-15)14-7-4-9-17-12-14/h1-7,9,12,18-19H,8,10-11H2
• InChIKey: GJNHDEURXYMKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: (benzylsulfamoyl)({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-benzyl-N'-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.382195
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3530037
• LogD (pH = 7.4): 1.3583082
• Log P: 1.3587949
• 摩尔折射率: 103.7569 cm^3
• 极化性: 36.799847 Å^3
• 极化表面积: 110.01 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: 1.94
• LOG S: -3.48
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 6