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

• ChemBase编号: 708557
• 分子式: C16H15F3N2O5
• 平均质量: 372.2959096
• 单一同位素质量: 372.09330625
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H15F3N2O5/c1-21(7-14(22)24-2)15(23)12-8-26-13(20-12)9-25-11-5-3-4-10(6-11)16(17,18)19/h3-6,8H,7,9H2,1-2H3
• InChIKey: QLKPGBCXPZCFFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(N-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazol-4-yl}formamido)acetate
• IUPAC传统名: methyl 2-(N-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazol-4-yl}formamido)acetate
• 别名: methyl 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): 1.7406741
• LogD (pH = 7.4): 1.7406741
• Log P: 1.7406741
• 摩尔折射率: 82.4974 cm^3
• 极化性: 30.826036 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: 1.82
• LOG S: -3.02
• 极化表面积: 81.87 Å^2
• 可自由旋转的化学键: 6