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

• ChemBase编号: 655790
• 分子式: C15H13F3N2O5
• 平均质量: 358.2693296
• 单一同位素质量: 358.07765619
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N2O5/c1-23-13(21)6-19-14(22)11-7-25-12(20-11)8-24-10-4-2-3-9(5-10)15(16,17)18/h2-5,7H,6,8H2,1H3,(H,19,22)
• InChIKey: WNIBDKJPLWASRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.144633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5169979
• LogD (pH = 7.4): 1.5169911
• Log P: 1.516998
• 摩尔折射率: 77.6007 cm^3
• 极化性: 29.032274 Å^3
• 极化表面积: 90.66 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: 1
• Log P: 2.45
• LOG S: -4.47
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6