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

• ChemBase编号: 407630
• 分子式: C18H21F3N4O3
• 平均质量: 398.3795496
• 单一同位素质量: 398.15657521
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O3/c1-2-27-17(26)25-8-6-24(7-9-25)12-16-22-15(23-28-16)11-13-4-3-5-14(10-13)18(19,20)21/h3-5,10H,2,6-9,11-12H2,1H3
• InChIKey: HOPHVLWZAHVYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-({3-[3-(trifluoromethyl)benzyl]-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): 3.100888
• LogD (pH = 7.4): 3.1847706
• Log P: 3.185952
• 摩尔折射率: 96.5573 cm^3
• 极化性: 35.46102 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: 3.23
• LOG S: -4.24
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4