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

• ChemBase编号: 702635
• 分子式: C23H24FN3O3
• 平均质量: 409.4533632
• 单一同位素质量: 409.18016986
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCN(C(=O)C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C23H24FN3O3/c1-16-21(25-23(30-16)18-6-8-20(29-2)9-7-18)14-26-10-11-27(22(28)15-26)13-17-4-3-5-19(24)12-17/h3-9,12H,10-11,13-15H2,1-2H3
• InChIKey: QHLZPWIGUWTEAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6463835
• LogD (pH = 7.4): 2.8160539
• Log P: 2.8187091
• 摩尔折射率: 122.0626 cm^3
• 极化性: 43.168026 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -2.83
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5