ethyl 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 556959
• 分子式: C18H19F2N3O5
• 平均质量: 395.3573664
• 单一同位素质量: 395.12927716
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O5/c1-2-26-18(25)23-7-5-22(6-8-23)17(24)15-10-13(28-21-15)11-27-16-4-3-12(19)9-14(16)20/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: ZBJQUVXXJPMSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8439538
• LogD (pH = 7.4): 1.8439538
• Log P: 1.8439538
• 摩尔折射率: 94.0794 cm^3
• 极化性: 34.992702 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.94
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4