2-chloro-1-{4-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 260555
• 分子式: C12H18ClN3O2
• 平均质量: 271.74322
• 单一同位素质量: 271.10875451
• SMILES: c1(c(onc1C)C)CN1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C12H18ClN3O2/c1-9-11(10(2)18-14-9)8-15-3-5-16(6-4-15)12(17)7-13/h3-8H2,1-2H3
• InChIKey: QYLJJHSDFOUVKI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD17167090
• PubChem SID: 164316465
• PubChem CID: 50987773

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2898209
• LogD (pH = 7.4): 0.2093616
• Log P: 0.2214772
• 摩尔折射率: 70.8584 cm^3
• 极化性: 26.632078 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.5

产品相关信息

• 纯度: 95%