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

• ChemBase编号: 565240
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: n1c(C2CN(C(=O)CC2)CCOC)onc1CSC
• Canonical SMILES: COCCN1CC(CCC1=O)c1onc(n1)CSC
• InChI: InChI=1S/C12H19N3O3S/c1-17-6-5-15-7-9(3-4-11(15)16)12-13-10(8-19-2)14-18-12/h9H,3-8H2,1-2H3
• InChIKey: FMDQRDYHAUBMPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63547736
• LogD (pH = 7.4): 0.6354774
• Log P: 0.6354774
• 摩尔折射率: 74.4607 cm^3
• 极化性: 28.169811 Å^3
• 极化表面积: 68.46 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: 0.04
• LOG S: -2.63
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6