ethyl 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

• ChemBase编号: 22531
• 分子式: C11H13F3N2O2S
• 平均质量: 294.2933296
• 单一同位素质量: 294.06498333
• SMILES: c1(nc(sc1C(=O)OCC)N1CCCC1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1sc(nc1C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C11H13F3N2O2S/c1-2-18-9(17)7-8(11(12,13)14)15-10(19-7)16-5-3-4-6-16/h2-6H2,1H3
• InChIKey: UFCVXWWKIIUOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• IUPAC传统名: ethyl 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
• 别名: Ethyl 2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate; Ethyl 2-(pyrrolidin-1-yl)-4-trifluoromethyl-1,3-thiazole-5-carboxylate

登记号

• MDL号: MFCD09750913
• PubChem SID: 160985838
• PubChem CID: 26598048

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.586553
• LogD (pH = 7.4): 3.586553
• Log P: 3.586553
• 摩尔折射率: 64.869 cm^3
• 极化性: 23.604712 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false