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

• ChemBase编号: 764917
• 分子式: C19H20F2N2O5
• 平均质量: 394.3693064
• 单一同位素质量: 394.13402819
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C19H20F2N2O5/c1-2-26-19(25)12-5-4-8-23(9-12)18(24)14-10-28-16(22-14)11-27-15-7-3-6-13(20)17(15)21/h3,6-7,10,12H,2,4-5,8-9,11H2,1H3
• InChIKey: HMMSFTQYWZRSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(2,3-difluorophenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-({2-[(2,3-difluorophenoxy)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): 2.2560723
• LogD (pH = 7.4): 2.2560723
• Log P: 2.2560723
• 摩尔折射率: 93.8484 cm^3
• 极化性: 35.629402 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: 2.14
• LOG S: -4.61
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5