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

• ChemBase编号: 566678
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)CC(=C)C
• InChI: InChI=1S/C21H27FN4O2/c1-4-25(13-16(2)3)21(27)18-15-28-20(23-18)14-24-9-11-26(12-10-24)19-8-6-5-7-17(19)22/h5-8,15H,2,4,9-14H2,1,3H3
• InChIKey: SACMJXXUMBITSW-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6346924
• LogD (pH = 7.4): 2.8228896
• Log P: 2.825904
• 摩尔折射率: 108.0952 cm^3
• 极化性: 40.37255 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.74
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6