ethyl 2-{[(4-fluorophenyl)methyl]amino}-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase编号: 247018
• 分子式: C14H15FN2O2S
• 平均质量: 294.3445032
• 单一同位素质量: 294.08382695
• SMILES: c1(c(nc(s1)NCc1ccc(F)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NCc1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O2S/c1-3-19-13(18)12-9(2)17-14(20-12)16-8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,16,17)
• InChIKey: SZLWPWROJOQCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[(4-fluorophenyl)methyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-{[(4-fluorophenyl)methyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
• 别名: ethyl 2-[(4-fluorobenzyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD06655380
• PubChem SID: 164302928
• PubChem CID: 4961998

理论计算性质

• Acid pKa: 13.7337055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.28029
• LogD (pH = 7.4): 3.2803354
• Log P: 3.2803364
• 摩尔折射率: 76.912 cm^3
• 极化性: 28.452337 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.774

产品相关信息

• 纯度: 95%