(benzylsulfamoyl)[(2-ethoxypyridin-3-yl)methyl]amine

• ChemBase编号: 681883
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: S(=O)(=O)(NCc1c(nccc1)OCC)NCc1ccccc1
• Canonical SMILES: CCOc1ncccc1CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H19N3O3S/c1-2-21-15-14(9-6-10-16-15)12-18-22(19,20)17-11-13-7-4-3-5-8-13/h3-10,17-18H,2,11-12H2,1H3
• InChIKey: GZQMYPCHOYVIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(2-ethoxypyridin-3-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)[(2-ethoxypyridin-3-yl)methyl]amine
• 别名: N-benzyl-N'-[(2-ethoxypyridin-3-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.061145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4803025
• LogD (pH = 7.4): 1.48007
• Log P: 1.4809163
• 摩尔折射率: 85.2286 cm^3
• 极化性: 33.908726 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6