ethyl 2-[3-(2-carbamoylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 747189
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C14H21N3O4/c1-2-20-13(19)11-9-21-14(16-11)17-7-3-4-10(8-17)5-6-12(15)18/h9-10H,2-8H2,1H3,(H2,15,18)
• InChIKey: PZHYNUQTNVDNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(2-carbamoylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(2-carbamoylethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[3-(3-amino-3-oxopropyl)-1-piperidinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.468778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4308581
• LogD (pH = 7.4): 1.4308583
• Log P: 1.2308582
• 摩尔折射率: 76.3744 cm^3
• 极化性: 29.034853 Å^3
• 极化表面积: 98.66 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.58
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7