ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate

• ChemBase编号: 653306
• 分子式: C20H22F2N2O5
• 平均质量: 408.3958864
• 单一同位素质量: 408.14967825
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)noc(c1)COc1c(F)cccc1F
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H22F2N2O5/c1-2-27-18(25)10-13-6-3-4-9-24(13)20(26)17-11-14(29-23-17)12-28-19-15(21)7-5-8-16(19)22/h5,7-8,11,13H,2-4,6,9-10,12H2,1H3
• InChIKey: REKKQISBDBAYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• IUPAC传统名: ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}acetate
• 别名: ethyl [1-({5-[(2,6-difluorophenoxy)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): 2.921672
• LogD (pH = 7.4): 2.921672
• Log P: 2.921672
• 摩尔折射率: 99.4998 cm^3
• 极化性: 37.450687 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.85
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6