N-[2-(methylsulfanyl)ethyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 597524
• 分子式: C15H15F3N2O3S
• 平均质量: 360.3514096
• 单一同位素质量: 360.07554801
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O3S/c1-24-6-5-19-14(21)12-8-23-13(20-12)9-22-11-4-2-3-10(7-11)15(16,17)18/h2-4,7-8H,5-6,9H2,1H3,(H,19,21)
• InChIKey: CSJACZJLMOZUAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.207288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6854897
• LogD (pH = 7.4): 2.6854837
• Log P: 2.68549
• 摩尔折射率: 83.8729 cm^3
• 极化性: 31.109438 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.25
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6