ethyl 2-(N-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazol-4-yl}formamido)acetate

• ChemBase编号: 524550
• 分子式: C17H17F3N2O5
• 平均质量: 386.3224896
• 单一同位素质量: 386.10895631
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H17F3N2O5/c1-3-25-15(23)8-22(2)16(24)13-9-27-14(21-13)10-26-12-6-4-5-11(7-12)17(18,19)20/h4-7,9H,3,8,10H2,1-2H3
• InChIKey: JKPQWDOMSGPPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(N-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazol-4-yl}formamido)acetate
• IUPAC传统名: ethyl 2-(N-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazol-4-yl}formamido)acetate
• 别名: ethyl N-methyl-N-[(2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazol-4-yl)carbonyl]glycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.097482
• LogD (pH = 7.4): 2.097482
• Log P: 2.097482
• 摩尔折射率: 87.246 cm^3
• 极化性: 32.62416 Å^3
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.39
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6