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

• ChemBase编号: 767417
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1c(noc1CCC)CN(C(=O)Cc1cnccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Cc1cccnc1)CC
• InChI: InChI=1S/C15H20N4O2/c1-3-6-14-17-13(18-21-14)11-19(4-2)15(20)9-12-7-5-8-16-10-12/h5,7-8,10H,3-4,6,9,11H2,1-2H3
• InChIKey: NUHKBKKPMMFNPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6267506
• LogD (pH = 7.4): 1.7072684
• Log P: 1.7084235
• 摩尔折射率: 79.9809 cm^3
• 极化性: 30.013763 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.32
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7