ethyl 2-(2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate

• ChemBase编号: 264704
• 分子式: C10H11F3N2O4S
• 平均质量: 312.2655496
• 单一同位素质量: 312.0391625
• SMILES: c1(nc(CC(=O)OCC)cs1)NC(=O)OCC(F)(F)F
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)OCC(F)(F)F
• InChI: InChI=1S/C10H11F3N2O4S/c1-2-18-7(16)3-6-4-20-8(14-6)15-9(17)19-5-10(11,12)13/h4H,2-3,5H2,1H3,(H,14,15,17)
• InChIKey: FQDDJEPUPYJIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate
• IUPAC传统名: ethyl 2-(2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate
• 别名: ethyl 2-(2-{[(2,2,2-trifluoroethoxy)carbonyl]amino}-1,3-thiazol-4-yl)acetate

登记号

• MDL号: MFCD18785443
• PubChem SID: 164320614
• PubChem CID: 52908157

理论计算性质

• Acid pKa: 12.108629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6546705
• LogD (pH = 7.4): 2.6546786
• Log P: 2.654687
• 摩尔折射率: 63.1297 cm^3
• 极化性: 23.52223 Å^3
• 极化表面积: 77.52 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

• 熔点: 120 - 122°C
• 疏水性(logP): 1.682

产品相关信息

• 纯度: 95%