{[5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl}dimethylamine

• ChemBase编号: 343465
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1c(onc1CN(C)C)c1cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)c1onc(n1)CN(C)C
• InChI: InChI=1S/C14H19N3O2/c1-9-6-11(7-10(2)13(9)18-5)14-15-12(16-19-14)8-17(3)4/h6-7H,8H2,1-5H3
• InChIKey: JBPFGJZRJITWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methyl}dimethylamine
• 别名: 1-[5-(4-methoxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0548956
• LogD (pH = 7.4): 3.004624
• Log P: 3.0508723
• 摩尔折射率: 86.3747 cm^3
• 极化性: 28.808788 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.69
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4