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

• ChemBase编号: 595617
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-3-23-7-9-24(10-8-23)12-16-13(2)25-17(22-16)14-5-4-6-15(11-14)18(19,20)21/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: RNRWQDIAAZQUMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7445566
• LogD (pH = 7.4): 2.5121944
• Log P: 3.2441134
• 摩尔折射率: 101.8116 cm^3
• 极化性: 34.545338 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.42
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4