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

• ChemBase编号: 417161
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: n1c(noc1CCC)CN(C(=O)CSc1ccncc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CSc1ccncc1)CC
• InChI: InChI=1S/C15H20N4O2S/c1-3-5-14-17-13(18-21-14)10-19(4-2)15(20)11-22-12-6-8-16-9-7-12/h6-9H,3-5,10-11H2,1-2H3
• InChIKey: PWSMKLDFEPHKFS-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-4-ylsulfanyl)acetamide
• IUPAC传统名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-ethyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-4-ylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.769588
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.797165
• LogD (pH = 7.4): 1.8984277
• Log P: 1.8999273
• 摩尔折射率: 87.6644 cm^3
• 极化性: 33.06739 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.63
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8