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

• ChemBase编号: 384843
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H25N3O5/c1-4-26-20(25)23-9-7-22(8-10-23)19(24)18-12-17(28-21-18)13-27-16-6-5-14(2)15(3)11-16/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: SHNFCCCCMMXATE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5853927
• LogD (pH = 7.4): 2.5853927
• Log P: 2.5853927
• 摩尔折射率: 103.729 cm^3
• 极化性: 38.93277 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.11
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4