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

• ChemBase编号: 367328
• 分子式: C22H25FN6O2
• 平均质量: 424.4713032
• 单一同位素质量: 424.20230229
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)Cc1cnccn1
• InChI: InChI=1S/C22H25FN6O2/c1-16(12-17-13-24-6-7-25-17)26-22(30)19-15-31-21(27-19)14-28-8-10-29(11-9-28)20-5-3-2-4-18(20)23/h2-7,13,15-16H,8-12,14H2,1H3,(H,26,30)
• InChIKey: IXJUPDNERCSACC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1031749
• LogD (pH = 7.4): 1.2919664
• Log P: 1.2949967
• 摩尔折射率: 113.9 cm^3
• 极化性: 42.924408 Å^3
• 极化表面积: 87.39 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: 1.07
• LOG S: -3.01
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 7