3-ethyl-4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1-methylpiperazin-2-one

• ChemBase编号: 754015
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: n1c(noc1c1cnc(N2C(C(=O)N(CC2)C)CC)cc1)c1c(F)cccc1
• Canonical SMILES: CCC1N(CCN(C1=O)C)c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O2/c1-3-16-20(27)25(2)10-11-26(16)17-9-8-13(12-22-17)19-23-18(24-28-19)14-6-4-5-7-15(14)21/h4-9,12,16H,3,10-11H2,1-2H3
• InChIKey: VBHNOMZRINMXKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.272314
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9273326
• LogD (pH = 7.4): 3.9890716
• Log P: 3.9899213
• 摩尔折射率: 124.7375 cm^3
• 极化性: 39.28798 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.19
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3