ethyl 4-[5-(3-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 632310
• 分子式: C20H23N3O6
• 平均质量: 401.41312
• 单一同位素质量: 401.15868547
• SMILES: c1(noc(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H23N3O6/c1-3-27-20(26)23-9-7-22(8-10-23)19(25)18-12-17(29-21-18)13-28-16-6-4-5-15(11-16)14(2)24/h4-6,11-12H,3,7-10,13H2,1-2H3
• InChIKey: GQSTVBFEROVBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(3-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(3-acetylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(3-acetylphenoxy)methyl]-3-isoxazolyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.950697
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1161975
• LogD (pH = 7.4): 1.1161975
• Log P: 1.1161975
• 摩尔折射率: 104.0494 cm^3
• 极化性: 39.186405 Å^3
• 极化表面积: 102.18 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: 7
• 质子供体: 0
• Log P: 1.96
• LOG S: -4.03
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 5