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

• ChemBase编号: 367862
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(onc1COc1ccccc1)CN1CC(N(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24-12-13-25(14-19(24)17-8-4-2-5-9-17)15-21-22-20(23-27-21)16-26-18-10-6-3-7-11-18/h2-11,19H,12-16H2,1H3
• InChIKey: HAZDFBWRRCPUPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3974557
• LogD (pH = 7.4): 3.0825927
• Log P: 3.5060358
• 摩尔折射率: 105.4632 cm^3
• 极化性: 40.50961 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: 3.05
• LOG S: -1.65
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6