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

• ChemBase编号: 492293
• 分子式: C9H15N3O2S
• 平均质量: 229.2993
• 单一同位素质量: 229.08849774
• SMILES: n1c(noc1CC)CN(C(=O)CSC)C
• Canonical SMILES: CSCC(=O)N(Cc1noc(n1)CC)C
• InChI: InChI=1S/C9H15N3O2S/c1-4-8-10-7(11-14-8)5-12(2)9(13)6-15-3/h4-6H2,1-3H3
• InChIKey: ITERUQZQUKIKQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91777486
• LogD (pH = 7.4): 0.91777486
• Log P: 0.91777486
• 摩尔折射率: 60.5465 cm^3
• 极化性: 22.587313 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.21
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5