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

• ChemBase编号: 437071
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H26FN5O2/c1-2-19(17-7-9-25-10-8-17)27-23(30)20-16-31-22(26-20)15-28-11-13-29(14-12-28)21-6-4-3-5-18(21)24/h3-10,16,19H,2,11-15H2,1H3,(H,27,30)
• InChIKey: ULMKSNRLHYGPIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.305249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4167826
• LogD (pH = 7.4): 2.7120824
• Log P: 2.716707
• 摩尔折射率: 116.4037 cm^3
• 极化性: 43.786976 Å^3
• 极化表面积: 74.5 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: 1
• Log P: 2.43
• LOG S: -4.27
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6