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

• ChemBase编号: 400045
• 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)CN1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C22H24ClN3O/c1-16-5-3-4-6-21(16)26-13-11-25(12-14-26)15-20-17(2)27-22(24-20)18-7-9-19(23)10-8-18/h3-10H,11-15H2,1-2H3
• InChIKey: CNHJNJWSIJFHNU-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-methylphenyl)piperazine
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenyl)piperazine
• 别名: 1-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5287757
• LogD (pH = 7.4): 4.8783755
• Log P: 5.0180435
• 摩尔折射率: 121.4338 cm^3
• 极化性: 42.720505 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: 4.54
• LOG S: -5.49
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4