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

• ChemBase编号: 315387
• 分子式: C22H27FN6O2
• 平均质量: 426.4871832
• 单一同位素质量: 426.21795235
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C22H27FN6O2/c1-26(8-7-17-13-24-27(2)14-17)22(30)19-16-31-21(25-19)15-28-9-11-29(12-10-28)20-6-4-3-5-18(20)23/h3-6,13-14,16H,7-12,15H2,1-2H3
• InChIKey: IMLWRYZGPKYDFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7439996
• LogD (pH = 7.4): 1.9324604
• Log P: 1.9354793
• 摩尔折射率: 128.1729 cm^3
• 极化性: 43.28729 Å^3
• 极化表面积: 70.64 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: 6
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.04
• 极化表面积: 70.64 Å^2
• 可自由旋转的化学键: 7