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

• ChemBase编号: 291589
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: O=C(c1c(C)nc(c2ccc(OCC(C)C)c(C#N)c2)s1)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)c1ccc(c(c1)C#N)OCC(C)C
• InChI: InChI=1S/C17H18N2O3S/c1-10(2)9-22-14-6-5-12(7-13(14)8-18)16-19-11(3)15(23-16)17(20)21-4/h5-7,10H,9H2,1-4H3
• InChIKey: LCAIQMGTEPBUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• 别名: Methyl 2-(3-cyano-4-isobutoxyphenyl)-4-methylthiazole-5-carboxylate

登记号

• CAS号: 923942-34-1
• MDL号: MFCD20488021
• PubChem SID: 180677120
• PubChem CID: 67479596

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8668203
• LogD (pH = 7.4): 3.8668234
• Log P: 3.8668234
• 摩尔折射率: 98.6979 cm^3
• 极化性: 34.469543 Å^3
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%