2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 846298
• 分子式: C20H23FN6O2
• 平均质量: 398.4340232
• 单一同位素质量: 398.18665223
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H23FN6O2/c21-16-3-1-2-4-18(16)27-9-7-26(8-10-27)13-19-25-17(14-29-19)20(28)22-6-5-15-11-23-24-12-15/h1-4,11-12,14H,5-10,13H2,(H,22,28)(H,23,24)
• InChIKey: IXHFXXHKINTJQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.238599
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3960943
• LogD (pH = 7.4): 1.5850922
• Log P: 1.5881271
• 摩尔折射率: 108.0602 cm^3
• 极化性: 39.702244 Å^3
• 极化表面积: 90.29 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: 1.09
• LOG S: -4.12
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 7