4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 640622
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)c1ccccc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCN(C(=O)C1)c1ccccc1)F
• InChI: InChI=1S/C22H22FN3O3/c1-15-20(24-22(29-15)18-12-17(28-2)8-9-19(18)23)13-25-10-11-26(21(27)14-25)16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: OKALRFDPCMMWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6296453
• LogD (pH = 7.4): 2.7504153
• Log P: 2.7521944
• 摩尔折射率: 117.2276 cm^3
• 极化性: 41.33118 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -3.29
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4