(benzylsulfamoyl)({[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl})amine

• ChemBase编号: 581886
• 分子式: C16H14F2N4O3S
• 平均质量: 380.3691664
• 单一同位素质量: 380.07546777
• SMILES: c1(nc(no1)CNS(=O)(=O)NCc1ccccc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1onc(n1)CNS(=O)(=O)NCc1ccccc1)F
• InChI: InChI=1S/C16H14F2N4O3S/c17-12-7-4-8-13(18)15(12)16-21-14(22-25-16)10-20-26(23,24)19-9-11-5-2-1-3-6-11/h1-8,19-20H,9-10H2
• InChIKey: GDHAQTDVQQZBNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl})amine
• IUPAC传统名: (benzylsulfamoyl)({[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl})amine
• 别名: N-benzyl-N'-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 8.84492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6955438
• LogD (pH = 7.4): 2.6817462
• Log P: 2.695723
• 摩尔折射率: 101.5214 cm^3
• 极化性: 35.31509 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.54
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5