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

• ChemBase编号: 728951
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1cccc(c1C)C)C
• InChI: InChI=1S/C23H26ClN3O/c1-16-5-4-6-22(17(16)2)27-13-11-26(12-14-27)15-21-18(3)28-23(25-21)19-7-9-20(24)10-8-19/h4-10H,11-15H2,1-3H3
• InChIKey: KMGMPDYOUCZFMC-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}-4-(2,3-dimethylphenyl)piperazine
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,3-dimethylphenyl)piperazine
• 别名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2,3-dimethylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.02442
• LogD (pH = 7.4): 5.3866196
• Log P: 5.5314646
• 摩尔折射率: 126.475 cm^3
• 极化性: 44.48581 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.99
• LOG S: -5.93
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4