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

• ChemBase编号: 412109
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)c1ccc(cc1)F)c1c(F)cccc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C21H19F2N3O2/c1-13-18(25-21(28-13)16-4-2-3-5-17(16)23)12-26-11-10-24-20(27)19(26)14-6-8-15(22)9-7-14/h2-9,19H,10-12H2,1H3,(H,24,27)
• InChIKey: FHXMMRBBILQMOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.498483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0697756
• LogD (pH = 7.4): 3.1068618
• Log P: 3.1073625
• 摩尔折射率: 110.6644 cm^3
• 极化性: 38.503426 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: 3.5
• LOG S: -3.17
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4