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

• ChemBase编号: 495236
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)onc(c1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-2-25-20(24)17-10-6-7-13-22(17)19(23)18-14-16(21-26-18)12-11-15-8-4-3-5-9-15/h3-5,8-9,14,17H,2,6-7,10-13H2,1H3
• InChIKey: OORBLWTWWYGZDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.27
• LOG S: -4.94
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.0090704
• LogD (pH = 7.4): 3.009071
• Log P: 3.009071
• 摩尔折射率: 97.6533 cm^3
• 极化性: 37.071926 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0