ethyl 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 560321
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: n1c(N2CCN(C(=O)c3ccc(cc3)OC)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N3O5/c1-3-25-17(23)15-12-26-18(19-15)21-10-8-20(9-11-21)16(22)13-4-6-14(24-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: WBPFDBVNFGSGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-[4-(4-methoxybenzoyl)-1-piperazinyl]-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2240832
• LogD (pH = 7.4): 2.2240834
• Log P: 2.0240834
• 摩尔折射率: 94.5262 cm^3
• 极化性: 35.397545 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: 0.76
• LOG S: -2.47
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6