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

• ChemBase编号: 785102
• 分子式: C19H21FN2O5
• 平均质量: 376.3788432
• 单一同位素质量: 376.14345
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O5/c1-2-25-19(24)16-8-3-4-9-22(16)18(23)15-11-27-17(21-15)12-26-14-7-5-6-13(20)10-14/h5-7,10-11,16H,2-4,8-9,12H2,1H3
• InChIKey: QCOBIEZDOLQTBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

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): 2.4246578
• LogD (pH = 7.4): 2.4246578
• Log P: 2.4246578
• 摩尔折射率: 93.376 cm^3
• 极化性: 35.841595 Å^3
• 极化表面积: 81.87 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.81
• 极化表面积: 81.87 Å^2