methyl 4-{4-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl}benzoate

• ChemBase编号: 321051
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1c(onc1Cc1ccccc1)CN1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-28-22(27)18-7-9-19(10-8-18)26-13-11-25(12-14-26)16-21-23-20(24-29-21)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3
• InChIKey: BGHCENCXGVGBSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5483665
• LogD (pH = 7.4): 4.0758686
• Log P: 4.0891957
• 摩尔折射率: 112.464 cm^3
• 极化性: 41.951084 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.66
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6