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

• ChemBase编号: 738023
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c1-15-19(23-21(27-15)16-6-5-7-17(22)12-16)13-24-10-11-25(20(26)14-24)18-8-3-2-4-9-18/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: LGIVONGRZMWXJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.769545
• LogD (pH = 7.4): 2.9077852
• Log P: 2.9098656
• 摩尔折射率: 110.7644 cm^3
• 极化性: 38.79604 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 4.22
• LOG S: -3.73
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4