{[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 4-chlorobenzoate

• ChemBase编号: 86803
• 分子式: C13H8Cl3N3O2S
• 平均质量: 376.64552
• 单一同位素质量: 374.94028055
• SMILES: n1c(nc(c(c1Cl)/C=N/OC(=O)c1ccc(cc1)Cl)Cl)SC
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H8Cl3N3O2S/c1-22-13-18-10(15)9(11(16)19-13)6-17-21-12(20)7-2-4-8(14)5-3-7/h2-6H,1H3
• InChIKey: OIAGLSBKYPAWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 4-chlorobenzoate
• IUPAC传统名: {[4,6-dichloro-2-(methylsulfanyl)pyrimidin-5-yl]methylidene}amino 4-chlorobenzoate
• 别名: 4,6-dichloro-5-({[(4-chlorobenzoyl)oxy]imino}methyl)-2-(methylthio)pyrimidine

登记号

• MDL号: MFCD00833255
• PubChem SID: 162073919
• PubChem CID: 9583178

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5282764
• LogD (pH = 7.4): 5.5282764
• Log P: 5.5282764
• 摩尔折射率: 92.1919 cm^3
• 极化性: 34.12587 Å^3
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false