3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate

• ChemBase编号: 282631
• 分子式: C15H11F3N2O4S
• 平均质量: 372.3190496
• 单一同位素质量: 372.0391625
• SMILES: S(=O)(=O)(Oc1nc2c(c(C(F)(F)F)c1)c(no2)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1nc2onc(c2c(c1)C(F)(F)F)C
• InChI: InChI=1S/C15H11F3N2O4S/c1-8-3-5-10(6-4-8)25(21,22)24-12-7-11(15(16,17)18)13-9(2)20-23-14(13)19-12/h3-7H,1-2H3
• InChIKey: WVKHEWRMAADPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl 4-methylbenzene-1-sulfonate
• IUPAC传统名: 3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl 4-methylbenzenesulfonate
• 别名: 3-methyl-4-(trifluoromethyl)isoxazolo[5,4-b]pyridin-6-yl 4-methylbenzenesulfonate

登记号

• MDL号: MFCD09040704
• PubChem SID: 180668162
• PubChem CID: 16228750

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8403811
• LogD (pH = 7.4): 3.840382
• Log P: 3.840382
• 摩尔折射率: 82.4257 cm^3
• 极化性: 31.50977 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.836

产品相关信息

• 纯度: 95%