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

• ChemBase编号: 582451
• 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)NC1CCCCC1
• Canonical SMILES: O=C(c1coc(n1)CN1CCN(CC1)c1ccccc1F)NC1CCCCC1
• InChI: InChI=1S/C21H27FN4O2/c22-17-8-4-5-9-19(17)26-12-10-25(11-13-26)14-20-24-18(15-28-20)21(27)23-16-6-2-1-3-7-16/h4-5,8-9,15-16H,1-3,6-7,10-14H2,(H,23,27)
• InChIKey: PSGYLQPLAMSYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.365143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.87826
• LogD (pH = 7.4): 3.067049
• Log P: 3.0700793
• 摩尔折射率: 106.0194 cm^3
• 极化性: 39.89951 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.55
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5