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

• ChemBase编号: 347708
• 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)NCCc1cnccc1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCc1cccnc1
• InChI: InChI=1S/C22H24FN5O2/c23-18-5-1-2-6-20(18)28-12-10-27(11-13-28)15-21-26-19(16-30-21)22(29)25-9-7-17-4-3-8-24-14-17/h1-6,8,14,16H,7,9-13,15H2,(H,25,29)
• InChIKey: DBTNOMNDHWMFJQ-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-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(pyridin-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[2-(3-pyridinyl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.242434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7834876
• LogD (pH = 7.4): 2.061932
• Log P: 2.0662708
• 摩尔折射率: 112.2159 cm^3
• 极化性: 41.95473 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