2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

• ChemBase编号: 96474
• 分子式: C12H10F3N3O3S
• 平均质量: 333.2863096
• 单一同位素质量: 333.03949686
• SMILES: n1nc(c(s1)C(=O)OCCOc1cc(ccn1)C(F)(F)F)C
• Canonical SMILES: O=C(c1snnc1C)OCCOc1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10F3N3O3S/c1-7-10(22-18-17-7)11(19)21-5-4-20-9-6-8(2-3-16-9)12(13,14)15/h2-3,6H,4-5H2,1H3
• InChIKey: WPBQFKLUSKOESY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
• IUPAC传统名: 2-{[4-(trifluoromethyl)pyridin-2-yl]oxy}ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
• 别名: 2-{[4-(trifluoromethyl)-2-pyridyl]oxy}ethyl 4-methyl-1,2,3-thiadiazole-5-carboxylate

登记号

• MDL号: MFCD00209063
• PubChem SID: 162083123
• PubChem CID: 2781565

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7274323
• LogD (pH = 7.4): 2.7279465
• Log P: 2.7279532
• 摩尔折射率: 71.4394 cm^3
• 极化性: 26.210735 Å^3
• 极化表面积: 74.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true