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

• ChemBase编号: 653454
• 分子式: C15H17F2N3O
• 平均质量: 293.3117864
• 单一同位素质量: 293.13396862
• SMILES: n1c(oc(c1CN1CCNCC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)CN1CCNCC1
• InChI: InChI=1S/C15H17F2N3O/c1-10-14(9-20-4-2-18-3-5-20)19-15(21-10)11-6-12(16)8-13(17)7-11/h6-8,18H,2-5,9H2,1H3
• InChIKey: JTIAMFBPBVENKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2104877
• LogD (pH = 7.4): 0.10425691
• Log P: 1.9118129
• 摩尔折射率: 86.2274 cm^3
• 极化性: 29.232592 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.47
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3