5-(2,6-difluorophenoxymethyl)-N-(2,3-dihydroxypropyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 400687
• 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)N(CC(O)CO)C
• Canonical SMILES: OCC(CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C)O
• InChI: InChI=1S/C15H16F2N2O5/c1-19(6-9(21)7-20)15(22)13-5-10(24-18-13)8-23-14-11(16)3-2-4-12(14)17/h2-5,9,20-21H,6-8H2,1H3
• InChIKey: KZQWZCDSJIKPKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47340387
• LogD (pH = 7.4): 0.47340375
• Log P: 0.47340387
• 摩尔折射率: 79.6407 cm^3
• 极化性: 29.55838 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: 0.63
• LOG S: -2.99
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 7