ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate

• ChemBase编号: 247162
• 分子式: C12H20N2O2S
• 平均质量: 256.3644
• 单一同位素质量: 256.12454889
• SMILES: c1(c(nc(s1)NCCCCC)C)C(=O)OCC
• Canonical SMILES: CCCCCNc1sc(c(n1)C)C(=O)OCC
• InChI: InChI=1S/C12H20N2O2S/c1-4-6-7-8-13-12-14-9(3)10(17-12)11(15)16-5-2/h4-8H2,1-3H3,(H,13,14)
• InChIKey: LBQFYNMRHFYDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate
• 别名: ethyl 4-methyl-2-(pentylamino)-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD06655394
• PubChem SID: 164303072
• PubChem CID: 4962011

理论计算性质

• Acid pKa: 14.730128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1815796
• LogD (pH = 7.4): 3.1816282
• Log P: 3.181629
• 摩尔折射率: 70.5576 cm^3
• 极化性: 26.519293 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.299

产品相关信息

• 纯度: 95%