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

• ChemBase编号: 392998
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(nc(oc1)COc1ccccc1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C19H22N2O5/c1-2-24-19(23)14-8-10-21(11-9-14)18(22)16-12-26-17(20-16)13-25-15-6-4-3-5-7-15/h3-7,12,14H,2,8-11,13H2,1H3
• InChIKey: YTDXXKZCRMATTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8147609
• LogD (pH = 7.4): 1.8147609
• Log P: 1.8147609
• 摩尔折射率: 93.5696 cm^3
• 极化性: 36.091255 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: 0.95
• LOG S: -3.78
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5