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

• ChemBase编号: 784590
• 分子式: C19H20F2N2O5
• 平均质量: 394.3693064
• 单一同位素质量: 394.13402819
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H20F2N2O5/c1-2-26-19(25)12-5-7-23(8-6-12)18(24)16-10-14(28-22-16)11-27-17-4-3-13(20)9-15(17)21/h3-4,9-10,12H,2,5-8,11H2,1H3
• InChIKey: JFSXUVHSILSLLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3696535
• LogD (pH = 7.4): 2.3696535
• Log P: 2.3696535
• 摩尔折射率: 95.2855 cm^3
• 极化性: 35.635284 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: 1.65
• LOG S: -4.98
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5