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

• ChemBase编号: 453791
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: n1c(noc1CN1CCN(c2c(F)cccc2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H21FN4O3/c1-28-21(27)16-8-6-15(7-9-16)20-23-19(29-24-20)14-25-10-12-26(13-11-25)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3
• InChIKey: GEOUXDKGFBZREV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6541383
• LogD (pH = 7.4): 4.256427
• Log P: 4.273389
• 摩尔折射率: 118.7452 cm^3
• 极化性: 40.560143 Å^3
• 极化表面积: 71.7 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: 3.06
• LOG S: -4.04
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5