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

• ChemBase编号: 748636
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3/c1-3-27-18(26)25-9-7-24(8-10-25)12-16-13(2)28-17(23-16)14-5-4-6-15(11-14)19(20,21)22/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: LJQKRMUEGZVTQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.648359
• LogD (pH = 7.4): 3.080741
• Log P: 3.090299
• 摩尔折射率: 107.7064 cm^3
• 极化性: 36.89038 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.14
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3