2-(dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 267191
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: c1(CC(=O)N2CCNCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCNCC1)Cc1c(C)noc1C
• InChI: InChI=1S/C11H17N3O2/c1-8-10(9(2)16-13-8)7-11(15)14-5-3-12-4-6-14/h12H,3-7H2,1-2H3
• InChIKey: VQQYYNOXNWWMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)ethanone
• 别名: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(piperazin-1-yl)ethan-1-one

登记号

• MDL号: MFCD08444711
• PubChem SID: 164323101
• PubChem CID: 16228155

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8639762
• LogD (pH = 7.4): -1.1498784
• Log P: -0.58904785
• 摩尔折射率: 60.9198 cm^3
• 极化性: 22.923304 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.352

产品相关信息

• 纯度: 95%