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

• ChemBase编号: 429108
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1c(onc1CCOC)CN(Cc1cnccc1)C
• Canonical SMILES: COCCc1noc(n1)CN(Cc1cccnc1)C
• InChI: InChI=1S/C13H18N4O2/c1-17(9-11-4-3-6-14-8-11)10-13-15-12(16-19-13)5-7-18-2/h3-4,6,8H,5,7,9-10H2,1-2H3
• InChIKey: CQGWNQKQFLUHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: 0.58
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 0.36

JChem

• 摩尔折射率: 72.7767 cm^3
• 极化性: 27.33549 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26562607
• LogD (pH = 7.4): 0.84178305
• Log P: 0.8572875