ethyl 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}acetate

• ChemBase编号: 455586
• 分子式: C16H17FN2O5
• 平均质量: 336.3149832
• 单一同位素质量: 336.11214987
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C16H17FN2O5/c1-3-22-15(20)8-19(2)16(21)13-9-24-14(18-13)10-23-12-6-4-5-11(17)7-12/h4-7,9H,3,8,10H2,1-2H3
• InChIKey: CRRGXSKAZSKDND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}acetate
• IUPAC传统名: ethyl 2-{1-[2-(3-fluorophenoxymethyl)-1,3-oxazol-4-yl]-N-methylformamido}acetate
• 别名: ethyl N-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-N-methylglycinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3623356
• LogD (pH = 7.4): 1.3623356
• Log P: 1.3623356
• 摩尔折射率: 81.4887 cm^3
• 极化性: 31.084692 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: 1.51
• LOG S: -2.23
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6