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

• ChemBase编号: 728165
• 分子式: C16H16F3N3O4
• 平均质量: 371.3111496
• 单一同位素质量: 371.10929067
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O4/c1-10(23)20-5-6-21-15(24)13-8-26-14(22-13)9-25-12-4-2-3-11(7-12)16(17,18)19/h2-4,7-8H,5-6,9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: MYJSXYMUZXGMQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.198763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91498333
• LogD (pH = 7.4): 0.9149774
• Log P: 0.91498345
• 摩尔折射率: 84.1406 cm^3
• 极化性: 31.218496 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.88
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7