1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazine

• ChemBase编号: 820940
• 分子式: C11H16N6O2
• 平均质量: 264.28374
• 单一同位素质量: 264.13347378
• SMILES: c1(oc(nn1)C)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1nnc(o1)C
• InChI: InChI=1S/C11H16N6O2/c1-8-12-10(15-19-8)7-16-3-5-17(6-4-16)11-14-13-9(2)18-11/h3-7H2,1-2H3
• InChIKey: AZMKIXZEDIKIMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazine
• 别名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.004413169
• LogD (pH = 7.4): 0.04127653
• Log P: 0.04189126
• 摩尔折射率: 70.5564 cm^3
• 极化性: 24.951336 Å^3
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.76
• LOG S: -0.99
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 3