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

• ChemBase编号: 408728
• 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)c2cc(OC)ccc2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C25H29N3O4/c1-4-31-23-11-6-5-10-21(23)24-26-22(18(2)32-24)17-27-12-14-28(15-13-27)25(29)19-8-7-9-20(16-19)30-3/h5-11,16H,4,12-15,17H2,1-3H3
• InChIKey: WRBXMMHCXLPECG-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-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine
• 别名: 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7092643
• LogD (pH = 7.4): 3.1230748
• Log P: 3.1319911
• 摩尔折射率: 133.706 cm^3
• 极化性: 47.657433 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: -3.7
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 4