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

• ChemBase编号: 357571
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC)c1c(F)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-3-15-16(22)19-8-9-21(15)10-14-11(2)23-17(20-14)12-6-4-5-7-13(12)18/h4-7,15H,3,8-10H2,1-2H3,(H,19,22)
• InChIKey: UUKXAUQFWJEINC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.178055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7669667
• LogD (pH = 7.4): 2.1127124
• Log P: 2.1195178
• 摩尔折射率: 95.108 cm^3
• 极化性: 32.920715 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: 2.74
• LOG S: -1.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3