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

• ChemBase编号: 623552
• 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)c1ccc(cc1)F)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1oc(c(n1)CN1CCNC(=O)C1c1ccc(cc1)F)C
• InChI: InChI=1S/C23H24FN3O4/c1-14-19(26-23(31-14)18-9-8-17(29-2)12-20(18)30-3)13-27-11-10-25-22(28)21(27)15-4-6-16(24)7-5-15/h4-9,12,21H,10-11,13H2,1-3H3,(H,25,28)
• InChIKey: NVMWVGLOOVVOTM-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-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(4-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.854257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6106827
• LogD (pH = 7.4): 2.6488068
• Log P: 2.649318
• 摩尔折射率: 123.3744 cm^3
• 极化性: 43.867817 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