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

• ChemBase编号: 361658
• 分子式: C23H24FN3O4
• 平均质量: 425.4527632
• 单一同位素质量: 425.17508448
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1cc(F)ccc1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C23H24FN3O4/c1-14-19(26-23(31-14)18-8-7-17(29-2)12-20(18)30-3)13-27-10-9-25-22(28)21(27)15-5-4-6-16(24)11-15/h4-8,11-12,21H,9-10,13H2,1-3H3,(H,25,28)
• InChIKey: MNPCCNZBCOGKSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.854294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6121583
• LogD (pH = 7.4): 2.648827
• Log P: 2.649318
• 摩尔折射率: 123.3744 cm^3
• 极化性: 43.867798 Å^3
• 极化表面积: 76.83 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: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.74
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4