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

• ChemBase编号: 355329
• 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)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O5/c1-24-14(22)5-6-20-15(23)12-8-26-13(21-12)9-25-11-4-2-3-10(7-11)16(17,18)19/h2-4,7-8H,5-6,9H2,1H3,(H,20,23)
• InChIKey: NSXCTEZQCDGURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.211071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7540107
• LogD (pH = 7.4): 1.7540048
• Log P: 1.7540108
• 摩尔折射率: 82.3001 cm^3
• 极化性: 30.826185 Å^3
• 极化表面积: 90.66 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: 1
• Log P: 2.79
• LOG S: -4.7
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7