ethyl 2-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)acetate

• ChemBase编号: 740902
• 分子式: C21H23F3N2O5
• 平均质量: 440.4129296
• 单一同位素质量: 440.15590651
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)noc(c1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1noc(c1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O5/c1-2-29-19(27)11-15-7-3-4-9-26(15)20(28)18-12-17(31-25-18)13-30-16-8-5-6-14(10-16)21(22,23)24/h5-6,8,10,12,15H,2-4,7,9,11,13H2,1H3
• InChIKey: BAJZYLWYFFVFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{5-[3-(trifluoromethyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidin-2-yl)acetate
• 别名: ethyl {1-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-3-isoxazolyl)carbonyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5141168
• LogD (pH = 7.4): 3.5141168
• Log P: 3.5141168
• 摩尔折射率: 105.0407 cm^3
• 极化性: 39.157658 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.64
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6