ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 287822
• 分子式: C17H20BrNO3S
• 平均质量: 398.3146
• 单一同位素质量: 397.03472651
• SMILES: O=C(c1c(C)nc(c2ccc(OCC(C)C)c(Br)c2)s1)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1ccc(c(c1)Br)OCC(C)C
• InChI: InChI=1S/C17H20BrNO3S/c1-5-21-17(20)15-11(4)19-16(23-15)12-6-7-14(13(18)8-12)22-9-10(2)3/h6-8,10H,5,9H2,1-4H3
• InChIKey: LTBYCVZIMRJPCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate

登记号

• CAS号: 144060-96-8
• MDL号: MFCD12828200
• PubChem SID: 180673353
• PubChem CID: 10883843

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.136285
• LogD (pH = 7.4): 5.1362877
• Log P: 5.1362877
• 摩尔折射率: 105.3477 cm^3
• 极化性: 37.266495 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%