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

• ChemBase编号: 325356
• 分子式: C21H19ClFN3O2
• 平均质量: 399.8458632
• 单一同位素质量: 399.11498276
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1ccc(cc1)F)c1c(Cl)cccc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H19ClFN3O2/c1-13-18(25-21(28-13)16-4-2-3-5-17(16)22)12-26-11-10-24-20(27)19(26)14-6-8-15(23)9-7-14/h2-9,19H,10-12H2,1H3,(H,24,27)
• InChIKey: PDYHPAZTIIXSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4750395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5275822
• LogD (pH = 7.4): 3.5681553
• Log P: 3.5687053
• 摩尔折射率: 115.2528 cm^3
• 极化性: 40.710323 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: 3.82
• LOG S: -3.4
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4