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

• ChemBase编号: 561332
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: n1c(oc(c1CN1C(C(=O)NCC1)c1cc(F)ccc1)C)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C20H20FN3O3/c1-12-6-7-17(26-12)20-23-16(13(2)27-20)11-24-9-8-22-19(25)18(24)14-4-3-5-15(21)10-14/h3-7,10,18H,8-9,11H2,1-2H3,(H,22,25)
• InChIKey: DMQFBVAJAYBEKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.789721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1964974
• LogD (pH = 7.4): 2.224102
• Log P: 2.2244685
• 摩尔折射率: 107.9886 cm^3
• 极化性: 37.485905 Å^3
• 极化表面积: 71.51 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: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -2.8
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 4