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

• ChemBase编号: 328882
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2/c1-12-16(11-20-7-9-21(10-8-20)13(2)22)19-17(23-12)14-3-5-15(18)6-4-14/h3-6H,7-11H2,1-2H3
• InChIKey: WUMISKDTVRHADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-(4-fluorophenyl)-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: 0
• LogD (pH = 5.5): 0.8003613
• LogD (pH = 7.4): 1.3640456
• Log P: 1.3790532
• 摩尔折射率: 95.5769 cm^3
• 极化性: 32.912853 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 1.63
• LOG S: -1.52
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3