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

• ChemBase编号: 491208
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(nc(no1)CN(C)C)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1onc(n1)CN(C)C
• InChI: InChI=1S/C13H17N3O3/c1-16(2)8-11-14-13(19-15-11)9-6-5-7-10(17-3)12(9)18-4/h5-7H,8H2,1-4H3
• InChIKey: XXOBDMMXXZMKIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86464417
• LogD (pH = 7.4): 1.8095357
• Log P: 1.8551744
• 摩尔折射率: 82.7555 cm^3
• 极化性: 27.817453 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 1.75
• LOG S: -1.61
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 5