dimethyl({5-[2-(pyridin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)amine

• ChemBase编号: 850009
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: n1c(noc1CCc1cnccc1)CN(C)C
• Canonical SMILES: CN(Cc1noc(n1)CCc1cccnc1)C
• InChI: InChI=1S/C12H16N4O/c1-16(2)9-11-14-12(17-15-11)6-5-10-4-3-7-13-8-10/h3-4,7-8H,5-6,9H2,1-2H3
• InChIKey: RXUUDAAFFRKIGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[2-(pyridin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[2-(pyridin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-[5-(2-pyridin-3-ylethyl)-1,2,4-oxadiazol-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6107768
• LogD (pH = 7.4): 1.3790807
• Log P: 1.3965926
• 摩尔折射率: 66.3342 cm^3
• 极化性: 24.713636 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: 0.63
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5