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

• ChemBase编号: 452351
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: c1(nc(c(o1)C)CN1CCN(c2cc(ccc2C)Cl)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCN(CC1)c1cc(Cl)ccc1C)C
• InChI: InChI=1S/C24H28ClN3O2/c1-4-29-23-8-6-5-7-20(23)24-26-21(18(3)30-24)16-27-11-13-28(14-12-27)22-15-19(25)10-9-17(22)2/h5-10,15H,4,11-14,16H2,1-3H3
• InChIKey: UIYVVAZQLUOTNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8836045
• LogD (pH = 7.4): 5.116652
• Log P: 5.21718
• 摩尔折射率: 132.6456 cm^3
• 极化性: 47.071835 Å^3
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.87
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 4