5-[2-(methylsulfanyl)phenoxymethyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 357508
• 分子式: C21H19F3N2O3S
• 平均质量: 436.4473696
• 单一同位素质量: 436.10684814
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N2O3S/c1-30-19-8-3-2-7-18(19)28-13-16-12-17(26-29-16)20(27)25-10-9-14-5-4-6-15(11-14)21(22,23)24/h2-8,11-12H,9-10,13H2,1H3,(H,25,27)
• InChIKey: BVZZPOLYKBBVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[2-(methylsulfanyl)phenoxymethyl]-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2-oxazole-3-carboxamide
• 别名: 5-{[2-(methylthio)phenoxy]methyl}-N-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.176541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.803961
• LogD (pH = 7.4): 4.8039546
• Log P: 4.803961
• 摩尔折射率: 110.1566 cm^3
• 极化性: 40.52687 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -7.56
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7