[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

• ChemBase编号: 121663
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: n1c(noc1CN)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1noc(n1)CN
• InChI: InChI=1S/C11H13N3O3/c1-15-8-4-3-7(5-9(8)16-2)11-13-10(6-12)17-14-11/h3-5H,6,12H2,1-2H3
• InChIKey: ZNWHCVDHCJLIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
• IUPAC传统名: [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
• 别名: (3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl)methanamine; 1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine

登记号

• CAS号: 878977-92-5
• MDL号: MFCD06738198
• PubChem SID: 162216016
• PubChem CID: 2997323

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.555866
• LogD (pH = 7.4): 0.87517124
• Log P: 1.0553178
• 摩尔折射率: 72.812 cm^3
• 极化性: 24.13629 Å^3
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true