4-(4-chlorophenoxy)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 397932
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: c1(nc(c(o1)C)CN1CCC(Oc2ccc(Cl)cc2)CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCC(CC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C24H27ClN2O3/c1-3-28-23-7-5-4-6-21(23)24-26-22(17(2)29-24)16-27-14-12-20(13-15-27)30-19-10-8-18(25)9-11-19/h4-11,20H,3,12-16H2,1-2H3
• InChIKey: DDBOYKOXGWMNOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.750835
• LogD (pH = 7.4): 4.331014
• Log P: 4.61773
• 摩尔折射率: 129.04 cm^3
• 极化性: 46.68173 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.74
• LOG S: -5.5
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5