N-(2,3-dihydroxypropyl)-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 488717
• 分子式: C15H17FN2O5
• 平均质量: 324.3042832
• 单一同位素质量: 324.11214987
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1coc(n1)COc1cccc(c1)F)C)O
• InChI: InChI=1S/C15H17FN2O5/c1-18(6-11(20)7-19)15(21)13-8-23-14(17-13)9-22-12-4-2-3-10(16)5-12/h2-5,8,11,19-20H,6-7,9H2,1H3
• InChIKey: NSHYYPONRZWHJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.061213233
• LogD (pH = 7.4): 0.061213125
• Log P: 0.061213236
• 摩尔折射率: 78.1412 cm^3
• 极化性: 29.734533 Å^3
• 极化表面积: 96.03 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: 2
• Log P: -1.51
• LOG S: -1.58
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7