3-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase编号: 665942
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(oc(nn1)CC)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C12H18N4O3/c1-2-10-13-14-11(19-10)15-5-3-9(4-6-15)16-7-8-18-12(16)17/h9H,2-8H2,1H3
• InChIKey: XKKORCKFCRFZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1,3-oxazolidin-2-one
• 别名: 3-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2720462
• LogD (pH = 7.4): 0.27204663
• Log P: 0.27204663
• 摩尔折射率: 69.33 cm^3
• 极化性: 25.487959 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3
• 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: -2.4
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3