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

• ChemBase编号: 726295
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)CN(Cc2nnc(o2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C16H20N4O3/c1-3-14-17-18-15(23-14)10-19-7-8-20(16(21)11-19)12-5-4-6-13(9-12)22-2/h4-6,9H,3,7-8,10-11H2,1-2H3
• InChIKey: XBEMRJCLJCQOTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.523886
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22170383
• LogD (pH = 7.4): 0.23976915
• Log P: 0.2400044
• 摩尔折射率: 85.8929 cm^3
• 极化性: 32.390583 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.05
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5