4-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 649026
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1ccc(cc1)F)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCNC(=O)C1c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3O3/c1-3-29-20-7-5-4-6-18(20)23-26-19(15(2)30-23)14-27-13-12-25-22(28)21(27)16-8-10-17(24)11-9-16/h4-11,21H,3,12-14H2,1-2H3,(H,25,28)
• InChIKey: TYOZXGGSUQKVMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.919509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1237516
• LogD (pH = 7.4): 3.163267
• Log P: 3.1637974
• 摩尔折射率: 121.6598 cm^3
• 极化性: 43.1731 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4