ethyl 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylate

• ChemBase编号: 57534
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: O(c1c2nc(ccc2ccc1)C)c1nc(c(s1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Oc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C17H16N2O3S/c1-4-21-16(20)15-11(3)19-17(23-15)22-13-7-5-6-12-9-8-10(2)18-14(12)13/h5-9H,4H2,1-3H3
• InChIKey: SLHLLZIZHLBRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylate
• 别名: Ethyl 4-methyl-2-[(2-methylquinolin-8-yl)oxy]-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD13248682
• PubChem SID: 162062297
• PubChem CID: 46318247

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7272985
• LogD (pH = 7.4): 3.7296648
• Log P: 3.729695
• 摩尔折射率: 86.6428 cm^3
• 极化性: 34.871967 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