N-(1,3-dihydroxypropan-2-yl)-2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 576844
• 分子式: C14H15FN2O5
• 平均质量: 310.2777032
• 单一同位素质量: 310.09649981
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NC(CO)CO
• Canonical SMILES: OCC(NC(=O)c1coc(n1)COc1cccc(c1)F)CO
• InChI: InChI=1S/C14H15FN2O5/c15-9-2-1-3-11(4-9)21-8-13-17-12(7-22-13)14(20)16-10(5-18)6-19/h1-4,7,10,18-19H,5-6,8H2,(H,16,20)
• InChIKey: VIFCHCBJZBTWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.278193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.16246289
• LogD (pH = 7.4): -0.16246793
• Log P: -0.16246283
• 摩尔折射率: 73.2445 cm^3
• 极化性: 27.92014 Å^3
• 极化表面积: 104.82 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: 6
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.45
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 7