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

• ChemBase编号: 454999
• 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)NCCn1nccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCn1cccn1
• InChI: InChI=1S/C20H23FN6O2/c21-16-4-1-2-5-18(16)26-12-10-25(11-13-26)14-19-24-17(15-29-19)20(28)22-7-9-27-8-3-6-23-27/h1-6,8,15H,7,9-14H2,(H,22,28)
• InChIKey: XSVDNKLGARCPEE-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-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.225311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3083897
• LogD (pH = 7.4): 1.4973552
• Log P: 1.5003898
• 摩尔折射率: 117.9976 cm^3
• 极化性: 39.70354 Å^3
• 极化表面积: 79.43 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.84
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 7