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

• ChemBase编号: 680279
• 分子式: C21H18F3N3O2
• 平均质量: 401.3817296
• 单一同位素质量: 401.13511149
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1cc(F)ccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C21H18F3N3O2/c1-12-18(26-21(29-12)16-6-5-15(23)10-17(16)24)11-27-8-7-25-20(28)19(27)13-3-2-4-14(22)9-13/h2-6,9-10,19H,7-8,11H2,1H3,(H,25,28)
• InChIKey: FWFBOGDUVSPKKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.387367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2162008
• LogD (pH = 7.4): 3.2496133
• Log P: 3.2500644
• 摩尔折射率: 110.8808 cm^3
• 极化性: 38.24005 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.53
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4