ethyl 4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine-1-carboxylate

• ChemBase编号: 767394
• 分子式: C17H19F3N4O3
• 平均质量: 384.3529696
• 单一同位素质量: 384.14092515
• SMILES: n1c(noc1CN1CCN(C(=O)OCC)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O3/c1-2-26-16(25)24-9-7-23(8-10-24)11-14-21-15(22-27-14)12-3-5-13(6-4-12)17(18,19)20/h3-6H,2,7-11H2,1H3
• InChIKey: KZQBLKVEZYQDPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0144358
• LogD (pH = 7.4): 3.2198126
• Log P: 3.223174
• 摩尔折射率: 102.6221 cm^3
• 极化性: 34.347572 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: 3.49
• LOG S: -4.03
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3