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

• ChemBase编号: 717438
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: n1c(c2c(nccc2)OCC)onc1CN(C)C
• Canonical SMILES: CCOc1ncccc1c1onc(n1)CN(C)C
• InChI: InChI=1S/C12H16N4O2/c1-4-17-11-9(6-5-7-13-11)12-14-10(15-18-12)8-16(2)3/h5-7H,4,8H2,1-3H3
• InChIKey: LQAQSYGHJGKGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(2-ethoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[5-(2-ethoxypyridin-3-yl)-1,2,4-oxadiazol-3-yl]methyl}dimethylamine
• 别名: 1-[5-(2-ethoxypyridin-3-yl)-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): 0.8057472
• LogD (pH = 7.4): 1.7483088
• Log P: 1.7936506
• 摩尔折射率: 79.1975 cm^3
• 极化性: 26.249863 Å^3
• 极化表面积: 64.28 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: 1.82
• LOG S: -1.56
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5