1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 699299
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(C(=O)N2CCN(C(=O)c3ccc(cc3)OC)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N3O4/c1-3-15-16(19-12-25-15)18(23)21-10-8-20(9-11-21)17(22)13-4-6-14(24-2)7-5-13/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: IGQLKSCCCIMRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-(4-methoxybenzoyl)piperazine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0915806
• LogD (pH = 7.4): 1.0915807
• Log P: 1.0915807
• 摩尔折射率: 92.3959 cm^3
• 极化性: 34.40524 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.89
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4