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

• ChemBase编号: 847222
• 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)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1coc(n1)COc1ccccc1
• InChI: InChI=1S/C19H22N2O5/c1-2-24-19(23)14-7-6-10-21(11-14)18(22)16-12-26-17(20-16)13-25-15-8-4-3-5-9-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3
• InChIKey: ULFZATISOKCCHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(phenoxymethyl)-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(phenoxymethyl)-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): 1.9706683
• LogD (pH = 7.4): 1.9706683
• Log P: 1.9706683
• 摩尔折射率: 93.4156 cm^3
• 极化性: 36.09125 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: 1.93
• LOG S: -3.77
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 5