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

• ChemBase编号: 704090
• 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)NC(C(C)C)CO
• Canonical SMILES: OCC(C(C)C)NC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H27FN4O3/c1-14(2)16(12-26)23-20(27)17-13-28-19(22-17)11-24-7-9-25(10-8-24)18-6-4-3-5-15(18)21/h3-6,13-14,16,26H,7-12H2,1-2H3,(H,23,27)
• InChIKey: MJQYSJWMGPPQKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332129
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6930054
• LogD (pH = 7.4): 1.8817474
• Log P: 1.8847771
• 摩尔折射率: 104.7119 cm^3
• 极化性: 39.439175 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: 1.8
• LOG S: -3.56
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6