3-({3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylpiperazin-2-one

• ChemBase编号: 438610
• 分子式: C16H18ClFN4O2
• 平均质量: 352.7911232
• 单一同位素质量: 352.11023174
• SMILES: n1c(CC2C(=O)NCCN2CC)onc1Cc1c(F)cccc1Cl
• Canonical SMILES: CCN1CCNC(=O)C1Cc1onc(n1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H18ClFN4O2/c1-2-22-7-6-19-16(23)13(22)9-15-20-14(21-24-15)8-10-11(17)4-3-5-12(10)18/h3-5,13H,2,6-9H2,1H3,(H,19,23)
• InChIKey: AEPOLQQTCZYOBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylpiperazin-2-one
• IUPAC传统名: 3-({3-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-ethylpiperazin-2-one
• 别名: 3-{[3-(2-chloro-6-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.122604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.924225
• LogD (pH = 7.4): 2.41876
• Log P: 2.4308834
• 摩尔折射率: 88.9391 cm^3
• 极化性: 33.356903 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.13
• LOG S: -3.59
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5