1-({5-[(benzyloxy)methyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 614693
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c(noc1COCc1ccccc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)COCc1ccccc1
• InChI: InChI=1S/C16H22N4O2/c1-19-7-9-20(10-8-19)11-15-17-16(22-18-15)13-21-12-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: IUKPNRITFMZBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.40265718
• LogD (pH = 7.4): 1.2899826
• Log P: 1.7276161
• 摩尔折射率: 86.2843 cm^3
• 极化性: 32.773 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.65
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6