ethyl 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylate

• ChemBase编号: 57552
• 分子式: C13H14N2O3S
• 平均质量: 278.32686
• 单一同位素质量: 278.07251332
• SMILES: n1c(Oc2cnc(cc2)C)sc(c1C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Oc1ccc(nc1)C
• InChI: InChI=1S/C13H14N2O3S/c1-4-17-12(16)11-9(3)15-13(19-11)18-10-6-5-8(2)14-7-10/h5-7H,4H2,1-3H3
• InChIKey: CDSFGMQCCFHPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylate
• 别名: Ethyl 4-methyl-2-[(6-methylpyridin-3-yl)oxy]-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD13248692
• PubChem SID: 162062315
• PubChem CID: 46318255

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2265737
• LogD (pH = 7.4): 2.352478
• Log P: 2.354368
• 摩尔折射率: 70.5646 cm^3
• 极化性: 27.420898 Å^3
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false