2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase编号: 717619
• 分子式: C10H15N3O2S2
• 平均质量: 273.375
• 单一同位素质量: 273.06056874
• SMILES: o1c(nnc1CC)SCC(=O)N1CCSCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCSCC1
• InChI: InChI=1S/C10H15N3O2S2/c1-2-8-11-12-10(15-8)17-7-9(14)13-3-5-16-6-4-13/h2-7H2,1H3
• InChIKey: LBGDRZOBGUWXEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(thiomorpholin-4-yl)ethanone
• 别名: 4-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}thiomorpholine

理论计算性质

JChem

• LogD (pH = 7.4): 0.25897095
• Log P: 0.25897095
• 摩尔折射率: 71.4913 cm^3
• 极化性: 26.794817 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
• Acid pKa: 18.696674
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25897092

Provided by Chembridge

• Log P: -0.09
• LOG S: -1.78
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0