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

• ChemBase编号: 515275
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)Cc1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C22H22FN3O2/c1-15-19(25-22(28-15)17-9-5-6-10-18(17)23)14-26-12-11-24-21(27)20(26)13-16-7-3-2-4-8-16/h2-10,20H,11-14H2,1H3,(H,24,27)
• InChIKey: KLPSVJZTPXQZIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.317492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7000873
• LogD (pH = 7.4): 3.2394423
• Log P: 3.253322
• 摩尔折射率: 115.203 cm^3
• 极化性: 40.652428 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -2.53
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5