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

• ChemBase编号: 513279
• 分子式: C22H21F2N3O2
• 平均质量: 397.4178464
• 单一同位素质量: 397.16018337
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)Cc1ccccc1)c1c(cc(cc1)F)F
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H21F2N3O2/c1-14-19(26-22(29-14)17-8-7-16(23)12-18(17)24)13-27-10-9-25-21(28)20(27)11-15-5-3-2-4-6-15/h2-8,12,20H,9-11,13H2,1H3,(H,25,28)
• InChIKey: IVFYZHFQQQKIGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.198617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8644662
• LogD (pH = 7.4): 3.383065
• Log P: 3.3960238
• 摩尔折射率: 115.4194 cm^3
• 极化性: 40.339664 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.78
• LOG S: -2.87
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5