methyl 2-methyl-4-(propan-2-yl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 120993
• 分子式: C9H13NO2S
• 平均质量: 199.27002
• 单一同位素质量: 199.06669966
• SMILES: c1(c(nc(s1)C)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C(C)C)C
• InChI: InChI=1S/C9H13NO2S/c1-5(2)7-8(9(11)12-4)13-6(3)10-7/h5H,1-4H3
• InChIKey: SYFAJDXTSHIIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-4-(propan-2-yl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 4-isopropyl-2-methyl-1,3-thiazole-5-carboxylate
• 别名: methyl 4-isopropyl-2-methylthiazole-5-carboxylate

登记号

• PubChem SID: 162215346
• PubChem CID: 23545954

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2658937
• LogD (pH = 7.4): 2.2659118
• Log P: 2.265912
• 摩尔折射率: 51.3094 cm^3
• 极化性: 19.797262 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true