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

• ChemBase编号: 849879
• 分子式: C12H19N3O3S
• 平均质量: 285.36256
• 单一同位素质量: 285.11471248
• SMILES: n1c(onc1CSC)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1onc(n1)CSC
• InChI: InChI=1S/C12H19N3O3S/c1-17-7-11(16)15-5-3-9(4-6-15)12-13-10(8-19-2)14-18-12/h9H,3-8H2,1-2H3
• InChIKey: IONFOXJGZAISQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836786
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.573057
• LogD (pH = 7.4): 0.573057
• Log P: 0.573057
• 摩尔折射率: 74.6703 cm^3
• 极化性: 28.16988 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.81
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5