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

• ChemBase编号: 567008
• 分子式: C19H21FN2O5
• 平均质量: 376.3788432
• 单一同位素质量: 376.14345
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O5/c1-2-25-19(24)13-4-3-9-22(10-13)18(23)16-11-27-17(21-16)12-26-15-7-5-14(20)6-8-15/h5-8,11,13H,2-4,9-10,12H2,1H3
• InChIKey: CBJOWSUPGHTZTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1133704
• LogD (pH = 7.4): 2.1133704
• Log P: 2.1133704
• 摩尔折射率: 93.632 cm^3
• 极化性: 35.841488 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.14
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5