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

• ChemBase编号: 627864
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCc1c(cncc1)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCc1ccncc1C
• InChI: InChI=1S/C22H24FN5O2/c1-16-12-24-7-6-17(16)13-25-22(29)19-15-30-21(26-19)14-27-8-10-28(11-9-27)20-5-3-2-4-18(20)23/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)
• InChIKey: TWYRABULLFRPCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8235006
• LogD (pH = 7.4): 2.2826385
• Log P: 2.291031
• 摩尔折射率: 112.5021 cm^3
• 极化性: 41.87844 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 2.04
• LOG S: -4.28
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6