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

• ChemBase编号: 458928
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H21FN4O3/c18-13-3-1-2-4-15(13)22-8-6-21(7-9-22)11-16-20-14(12-25-16)17(24)19-5-10-23/h1-4,12,23H,5-11H2,(H,19,24)
• InChIKey: LFZRVUDDALBKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3888515
• LogD (pH = 7.4): 0.5776741
• Log P: 0.58070683
• 摩尔折射率: 91.2975 cm^3
• 极化性: 33.953144 Å^3
• 极化表面积: 81.84 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.27
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 6