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

• ChemBase编号: 549066
• 分子式: C18H23FN4O4
• 平均质量: 378.3980232
• 单一同位素质量: 378.17033346
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F)CO
• InChI: InChI=1S/C18H23FN4O4/c19-14-3-1-2-4-16(14)23-7-5-22(6-8-23)9-17-21-15(12-27-17)18(26)20-13(10-24)11-25/h1-4,12-13,24-25H,5-11H2,(H,20,26)
• InChIKey: DPTFAYAJUMGLPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.305817
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.24136132
• LogD (pH = 7.4): -0.052657366
• Log P: -0.049628124
• 摩尔折射率: 97.26 cm^3
• 极化性: 36.452415 Å^3
• 极化表面积: 102.07 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: 3
• Log P: 0.2
• LOG S: -3.44
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 7