2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 646741
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)(C)C
• InChI: InChI=1S/C20H27FN4O3/c1-20(2,14-26)13-22-19(27)16-12-28-18(23-16)11-24-7-9-25(10-8-24)17-6-4-3-5-15(17)21/h3-6,12,26H,7-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: BQUQQZQQBRKAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-(3-hydroxy-2,2-dimethylpropyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.238046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4204551
• LogD (pH = 7.4): 1.6093087
• Log P: 1.6123416
• 摩尔折射率: 104.9222 cm^3
• 极化性: 39.4392 Å^3
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.22
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 7