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

• ChemBase编号: 640287
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)c2c(OC)cccc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C23H24ClN3O3/c1-16-20(25-22(30-16)17-7-3-5-9-19(17)24)15-26-11-13-27(14-12-26)23(28)18-8-4-6-10-21(18)29-2/h3-10H,11-15H2,1-2H3
• InChIKey: DOYUSQWGMBRBTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.142625
• LogD (pH = 7.4): 3.5288837
• Log P: 3.536899
• 摩尔折射率: 127.299 cm^3
• 极化性: 45.18433 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.95
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4