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

• ChemBase编号: 472104
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: c1(nc(c(o1)C)CN1CC(=O)NCC1)c1c(ccc(c1)F)F
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(oc1C)c1cc(F)ccc1F
• InChI: InChI=1S/C15H15F2N3O2/c1-9-13(7-20-5-4-18-14(21)8-20)19-15(22-9)11-6-10(16)2-3-12(11)17/h2-3,6H,4-5,7-8H2,1H3,(H,18,21)
• InChIKey: ANHMTHQURQXRJD-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}piperazin-2-one
• IUPAC传统名: 4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-2-one
• 别名: 4-{[2-(2,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.84
• LOG S: -1.26
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.0617415
• LogD (pH = 7.4): 1.1693615
• Log P: 1.1709331
• 摩尔折射率: 86.3065 cm^3
• 极化性: 28.998537 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.637408
• 质子受体: 3
• 质子供体: 1