2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 861424
• 分子式: C20H24FN7O2
• 平均质量: 413.4486632
• 单一同位素质量: 413.19755126
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCc1nnc([nH]1)C
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C20H24FN7O2/c1-14-23-18(26-25-14)6-7-22-20(29)16-13-30-19(24-16)12-27-8-10-28(11-9-27)17-5-3-2-4-15(17)21/h2-5,13H,6-12H2,1H3,(H,22,29)(H,23,25,26)
• InChIKey: FTQFWFIKZMHIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.07
• LOG S: -4.23
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 111.2559 cm^3
• 极化性: 40.626205 Å^3
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.6452055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.15664658
• LogD (pH = 7.4): 0.3461817
• Log P: 0.3496042