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

• ChemBase编号: 381056
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: n1c(C2CN(C(=O)CC2)CC)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)CC
• InChI: InChI=1S/C11H17N3O2S/c1-3-14-6-8(4-5-10(14)15)11-12-9(7-17-2)13-16-11/h8H,3-7H2,1-2H3
• InChIKey: ORUHREAJCHXGOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1043273
• LogD (pH = 7.4): 1.1043273
• Log P: 1.1043273
• 摩尔折射率: 68.1658 cm^3
• 极化性: 25.60561 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.54
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4