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

• ChemBase编号: 422788
• 分子式: C22H24ClN3O
• 平均质量: 381.89846
• 单一同位素质量: 381.16079008
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1C)c1ccccc1)C
• InChI: InChI=1S/C22H24ClN3O/c1-16-14-26(20-6-4-3-5-7-20)13-12-25(16)15-21-17(2)27-22(24-21)18-8-10-19(23)11-9-18/h3-11,16H,12-15H2,1-2H3
• InChIKey: GHZNPXCTRGYORS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1762927
• LogD (pH = 7.4): 4.6910086
• Log P: 4.921197
• 摩尔折射率: 120.8114 cm^3
• 极化性: 42.79871 Å^3
• 极化表面积: 32.51 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: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.18
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4