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

• ChemBase编号: 721345
• 分子式: C20H27FN4O3
• 平均质量: 390.4517832
• 单一同位素质量: 390.20671896
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O3/c1-15(2)27-12-7-22-20(26)17-14-28-19(23-17)13-24-8-10-25(11-9-24)18-6-4-3-5-16(18)21/h3-6,14-15H,7-13H2,1-2H3,(H,22,26)
• InChIKey: GWYNJYWANQBMPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.216877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8053612
• LogD (pH = 7.4): 1.9941835
• Log P: 1.9972163
• 摩尔折射率: 105.2161 cm^3
• 极化性: 39.508896 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.75
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7