{[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-[4-(trifluoromethoxy)phenyl]carbamate

• ChemBase编号: 96729
• 分子式: C14H9Cl2F3N4O3S
• 平均质量: 441.2124696
• 单一同位素质量: 439.97245119
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)Nc1ccc(cc1)OC(F)(F)F)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H9Cl2F3N4O3S/c1-27-12-22-10(15)9(11(16)23-12)6-20-26-13(24)21-7-2-4-8(5-3-7)25-14(17,18)19/h2-6H,1H3,(H,21,24)
• InChIKey: PCGSGDQGIGMBKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-[4-(trifluoromethoxy)phenyl]carbamate
• IUPAC传统名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino N-[4-(trifluoromethoxy)phenyl]carbamate
• 别名: 4,6-dichloro-2-(methylthio)-5-{[({[4-(trifluoromethoxy)anilino]carbonyl}oxy)imino]methyl}pyrimidine

登记号

• MDL号: MFCD09998155
• PubChem SID: 162083378
• PubChem CID: 9582371

理论计算性质

• Acid pKa: 12.491572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.208868
• LogD (pH = 7.4): 6.2088647
• Log P: 6.208868
• 摩尔折射率: 94.9187 cm^3
• 极化性: 35.47417 Å^3
• 极化表面积: 85.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false