1-[2-(dimethylamino)ethyl]-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one

• ChemBase编号: 529839
• 分子式: C12H20N4O2S
• 平均质量: 284.3778
• 单一同位素质量: 284.1306969
• SMILES: n1c(C2CN(C(=O)C2)CCN(C)C)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C12H20N4O2S/c1-15(2)4-5-16-7-9(6-11(16)17)12-13-10(8-19-3)14-18-12/h9H,4-8H2,1-3H3
• InChIKey: SGTACPBVBZCLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5473568
• LogD (pH = 7.4): -0.7646272
• Log P: 0.33517152
• 摩尔折射率: 76.8353 cm^3
• 极化性: 28.965721 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6