diphenyl [(2-chlorophenyl)({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)methyl]phosphonate

• ChemBase编号: 96304
• 分子式: C27H21ClF3N2O3PS
• 平均质量: 576.9542106
• 单一同位素质量: 576.06511251
• SMILES: P(=O)(C(c1ccccc1Cl)NC(=S)Nc1cc(ccc1)C(F)(F)F)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)c1ccccc1Cl)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H21ClF3N2O3PS/c28-24-17-8-7-16-23(24)25(33-26(38)32-20-11-9-10-19(18-20)27(29,30)31)37(34,35-21-12-3-1-4-13-21)36-22-14-5-2-6-15-22/h1-18,25H,(H2,32,33,38)
• InChIKey: RERORRDQAKOOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl [(2-chlorophenyl)({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)methyl]phosphonate
• IUPAC传统名: diphenyl (2-chlorophenyl)({[3-(trifluoromethyl)phenyl]carbamothioyl}amino)methylphosphonate
• 别名: diphenyl [(2-chlorophenyl)({[3-(trifluoromethyl)anilino]carbothioyl}amino)methyl]phosphonate

登记号

• MDL号: MFCD00204200
• PubChem SID: 162082953
• PubChem CID: 2781282

理论计算性质

• Acid pKa: 9.312841
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 8.616225
• LogD (pH = 7.4): 8.611197
• Log P: 8.616292
• 摩尔折射率: 146.8076 cm^3
• 极化性: 55.97423 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