5-(2,6-difluorophenoxymethyl)-N-(2-hydroxy-3-methoxypropyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 464429
• 分子式: C15H16F2N2O5
• 平均质量: 342.2947464
• 单一同位素质量: 342.10272806
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC(O)COC
• Canonical SMILES: COCC(CNC(=O)c1noc(c1)COc1c(F)cccc1F)O
• InChI: InChI=1S/C15H16F2N2O5/c1-22-7-9(20)6-18-15(21)13-5-10(24-19-13)8-23-14-11(16)3-2-4-12(14)17/h2-5,9,20H,6-8H2,1H3,(H,18,21)
• InChIKey: OINJJQCNYYULLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(2-hydroxy-3-methoxypropyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(2-hydroxy-3-methoxypropyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(2-hydroxy-3-methoxypropyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.143751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8928542
• LogD (pH = 7.4): 0.89284736
• Log P: 0.8928543
• 摩尔折射率: 79.4952 cm^3
• 极化性: 29.623661 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: 0.65
• LOG S: -3.75
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 7