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

• ChemBase编号: 686340
• 分子式: C14H14N6O3S
• 平均质量: 346.36436
• 单一同位素质量: 346.08480934
• SMILES: c1(nc(on1)CNS(=O)(=O)NCc1ccccc1)c1ncccn1
• Canonical SMILES: O=S(=O)(NCc1onc(n1)c1ncccn1)NCc1ccccc1
• InChI: InChI=1S/C14H14N6O3S/c21-24(22,17-9-11-5-2-1-3-6-11)18-10-12-19-14(20-23-12)13-15-7-4-8-16-13/h1-8,17-18H,9-10H2
• InChIKey: BHBQNVASWQBZLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.478128
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1742193
• LogD (pH = 7.4): 1.142906
• Log P: 1.1746365
• 摩尔折射率: 108.1536 cm^3
• 极化性: 33.482716 Å^3
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.27
• 极化表面积: 122.9 Å^2
• 可自由旋转的化学键: 5