ethyl 1-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 820122
• 分子式: C19H21FN2O5
• 平均质量: 376.3788432
• 单一同位素质量: 376.14345
• SMILES: c1(nc(oc1)COc1c(F)cccc1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1coc(n1)COc1ccccc1F
• InChI: InChI=1S/C19H21FN2O5/c1-2-25-19(24)13-7-9-22(10-8-13)18(23)15-11-27-17(21-15)12-26-16-6-4-3-5-14(16)20/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: BPISESPKHGHBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[2-(2-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-({2-[(2-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -4.28

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9574628
• LogD (pH = 7.4): 1.9574629
• Log P: 1.9574629
• 摩尔折射率: 93.786 cm^3
• 极化性: 35.841976 Å^3
• 极化表面积: 81.87 Å^2