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

• ChemBase编号: 409606
• 分子式: C21H25FN6O2
• 平均质量: 412.4606032
• 单一同位素质量: 412.20230229
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C21H25FN6O2/c1-15(16-11-23-26(2)12-16)24-21(29)18-14-30-20(25-18)13-27-7-9-28(10-8-27)19-6-4-3-5-17(19)22/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,24,29)
• InChIKey: UFFIIRMXYWRSDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.251814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6479137
• LogD (pH = 7.4): 1.8366864
• Log P: 1.839717
• 摩尔折射率: 122.94 cm^3
• 极化性: 41.45349 Å^3
• 极化表面积: 79.43 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.81
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 6