N,N-dimethyl-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethane-1-sulfonamide

• ChemBase编号: 685536
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: S(=O)(=O)(N(C)C)CCNCc1nc(no1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N4O3S/c1-11-6-4-5-7-12(11)14-16-13(21-17-14)10-15-8-9-22(19,20)18(2)3/h4-7,15H,8-10H2,1-3H3
• InChIKey: LLMPLQOTTLNWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethane-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethanesulfonamide
• 别名: N,N-dimethyl-2-({[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethanesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.610201
• LogD (pH = 7.4): 1.3687865
• Log P: 1.3958948
• 摩尔折射率: 95.7165 cm^3
• 极化性: 33.547447 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.07
• LOG S: -1.47
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6