4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 583309
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)CN(Cc2nc(no2)CCOC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCCc1noc(n1)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C17H22N4O4/c1-23-9-6-15-18-16(25-19-15)11-20-7-8-21(17(22)12-20)13-4-3-5-14(10-13)24-2/h3-5,10H,6-9,11-12H2,1-2H3
• InChIKey: XNGMUBANPMXEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.52388
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83430713
• LogD (pH = 7.4): 0.85041106
• Log P: 0.85062027
• 摩尔折射率: 92.293 cm^3
• 极化性: 34.948547 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7