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

• ChemBase编号: 548373
• 分子式: C22H20F3N3O2
• 平均质量: 415.4083096
• 单一同位素质量: 415.15076156
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(Cc2ccc(F)cc2)CC1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C22H20F3N3O2/c1-14-20(26-22(30-14)18-10-17(24)6-7-19(18)25)12-27-8-9-28(21(29)13-27)11-15-2-4-16(23)5-3-15/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: QLGIGFOIXRZIAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1163876
• LogD (pH = 7.4): 3.2596152
• Log P: 3.2617843
• 摩尔折射率: 116.0322 cm^3
• 极化性: 40.071552 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.59
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5