1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine

• ChemBase编号: 409849
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2ccc(cc2)OC)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCN(CC1)C(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H29N3O4/c1-4-31-23-8-6-5-7-21(23)24-26-22(18(2)32-24)17-27-13-15-28(16-14-27)25(29)19-9-11-20(30-3)12-10-19/h5-12H,4,13-17H2,1-3H3
• InChIKey: PCXHOBVESOEGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine
• 别名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(4-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6959808
• LogD (pH = 7.4): 3.1226342
• Log P: 3.1319911
• 摩尔折射率: 133.706 cm^3
• 极化性: 47.656815 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.69
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4