ethyl [(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)carbamoyl]formate

• ChemBase编号: 95793
• 分子式: C15H12F3N3O3S
• 平均质量: 371.3342896
• 单一同位素质量: 371.05514692
• SMILES: n1c(nccc1C(F)(F)F)Sc1c(cccc1)NC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccccc1Sc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H12F3N3O3S/c1-2-24-13(23)12(22)20-9-5-3-4-6-10(9)25-14-19-8-7-11(21-14)15(16,17)18/h3-8H,2H2,1H3,(H,20,22)
• InChIKey: OCASIIDDBJGGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl [(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)carbamoyl]formate
• IUPAC传统名: ethyl [(2-{[4-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}phenyl)carbamoyl]formate
• 别名: ethyl 2-oxo-2-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]thio}anilino)acetate

登记号

• MDL号: MFCD00203680
• PubChem SID: 162082442
• PubChem CID: 2780406

理论计算性质

• Acid pKa: 10.133383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.114295
• LogD (pH = 7.4): 4.113548
• Log P: 4.11431
• 摩尔折射率: 87.1297 cm^3
• 极化性: 31.7997 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true