ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate

• ChemBase编号: 600524
• 分子式: C16H16F2N2O5
• 平均质量: 354.3054464
• 单一同位素质量: 354.10272806
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1noc(c1)COc1c(F)cccc1F)C
• InChI: InChI=1S/C16H16F2N2O5/c1-3-23-14(21)8-20(2)16(22)13-7-10(25-19-13)9-24-15-11(17)5-4-6-12(15)18/h4-7H,3,8-9H2,1-2H3
• InChIKey: MHZVYSJUPLTAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• IUPAC传统名: ethyl 2-{1-[5-(2,6-difluorophenoxymethyl)-1,2-oxazol-3-yl]-N-methylformamido}acetate
• 别名: ethyl N-({5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7745261
• LogD (pH = 7.4): 1.7745261
• Log P: 1.7745261
• 摩尔折射率: 82.9882 cm^3
• 极化性: 30.900429 Å^3
• 极化表面积: 81.87 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: 0
• Log P: 1.72
• LOG S: -3.73
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6