2-(3-fluorophenoxymethyl)-N-(2-hydroxy-3-methoxypropyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 423912
• 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)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1coc(n1)COc1cccc(c1)F)O
• InChI: InChI=1S/C15H17FN2O5/c1-21-7-11(19)6-17-15(20)13-8-23-14(18-13)9-22-12-4-2-3-10(16)5-12/h2-5,8,11,19H,6-7,9H2,1H3,(H,17,20)
• InChIKey: KIGULLLOQFWHGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4806636
• LogD (pH = 7.4): 0.48065725
• Log P: 0.4806637
• 摩尔折射率: 77.9957 cm^3
• 极化性: 29.8016 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -2.82
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8