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

• ChemBase编号: 726923
• 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)NCCc1ccncc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCc1ccncc1
• InChI: InChI=1S/C22H24FN5O2/c23-18-3-1-2-4-20(18)28-13-11-27(12-14-28)15-21-26-19(16-30-21)22(29)25-10-7-17-5-8-24-9-6-17/h1-6,8-9,16H,7,10-15H2,(H,25,29)
• InChIKey: XUKLKNGKHTXDIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.242445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7580838
• LogD (pH = 7.4): 2.0615015
• Log P: 2.0662708
• 摩尔折射率: 112.2159 cm^3
• 极化性: 41.95458 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: 1.72
• LOG S: -4.46
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7