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

• ChemBase编号: 827719
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c1-14(2)11-21-19(25)16-13-26-18(22-16)12-23-7-9-24(10-8-23)17-6-4-3-5-15(17)20/h3-6,13H,1,7-12H2,2H3,(H,21,25)
• InChIKey: XLJRKKBIMTWEGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.245303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0536196
• LogD (pH = 7.4): 2.2423887
• Log P: 2.24542
• 摩尔折射率: 98.4499 cm^3
• 极化性: 36.70339 Å^3
• 极化表面积: 61.61 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6