diphenyl [({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(4-chlorophenyl)methyl]phosphonate

• ChemBase编号: 96306
• 分子式: C27H20Cl2F3N2O3PS
• 平均质量: 611.3992706
• 单一同位素质量: 610.02614016
• SMILES: P(=O)(C(c1ccc(cc1)Cl)NC(=S)Nc1c(ccc(c1)C(F)(F)F)Cl)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccc(cc1)Cl)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H20Cl2F3N2O3PS/c28-20-14-11-18(12-15-20)25(34-26(39)33-24-17-19(27(30,31)32)13-16-23(24)29)38(35,36-21-7-3-1-4-8-21)37-22-9-5-2-6-10-22/h1-17,25H,(H2,33,34,39)
• InChIKey: QPDMKKBGPNFGJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl [({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(4-chlorophenyl)methyl]phosphonate
• IUPAC传统名: diphenyl ({[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl}amino)(4-chlorophenyl)methylphosphonate
• 别名: diphenyl [(4-chlorophenyl)({[2-chloro-5-(trifluoromethyl)anilino]carbothioyl}amino)methyl]phosphonate

登记号

• MDL号: MFCD00204202
• PubChem SID: 162082955
• PubChem CID: 2781284

理论计算性质

• Acid pKa: 9.141331
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 9.180382
• LogD (pH = 7.4): 9.172942
• Log P: 9.18048
• 摩尔折射率: 151.6124 cm^3
• 极化性: 57.904335 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false