N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 585184
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(onc1COC)CN(C(=O)Cc1cnccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)Cc1cccnc1)CC
• InChI: InChI=1S/C14H18N4O3/c1-3-18(9-13-16-12(10-20-2)17-21-13)14(19)7-11-5-4-6-15-8-11/h4-6,8H,3,7,9-10H2,1-2H3
• InChIKey: RREUYROEJYIXFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3279717
• LogD (pH = 7.4): 0.4084895
• Log P: 0.40964457
• 摩尔折射率: 77.2064 cm^3
• 极化性: 28.980759 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.18
• LOG S: -0.32
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 7