1-{4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase编号: 457287
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(oc(nn1)CC)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H20N4O2/c1-3-15-17-18-16(22-15)20-10-8-19(9-11-20)14-6-4-13(5-7-14)12(2)21/h4-7H,3,8-11H2,1-2H3
• InChIKey: SAEKXQYKWXMJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-{4-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]phenyl}ethanone

理论计算性质

Provided by Chembridge

• LOG S: -3.24
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.82

JChem

• 摩尔折射率: 86.9045 cm^3
• 极化性: 31.305822 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.563396
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8664325
• LogD (pH = 7.4): 1.8664669
• Log P: 1.8664672