diphenyl (1-{[(3-chloro-4-fluorophenyl)carbamothioyl]amino}ethyl)phosphonate

• ChemBase编号: 96302
• 分子式: C21H19ClFN2O3PS
• 平均质量: 464.8773242
• 单一同位素质量: 464.05265601
• SMILES: P(=O)(C(NC(=S)Nc1ccc(c(c1)Cl)F)C)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H19ClFN2O3PS/c1-15(24-21(30)25-16-12-13-20(23)19(22)14-16)29(26,27-17-8-4-2-5-9-17)28-18-10-6-3-7-11-18/h2-15H,1H3,(H2,24,25,30)
• InChIKey: BQXDTODOXXDGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl (1-{[(3-chloro-4-fluorophenyl)carbamothioyl]amino}ethyl)phosphonate
• IUPAC传统名: diphenyl 1-{[(3-chloro-4-fluorophenyl)carbamothioyl]amino}ethylphosphonate
• 别名: diphenyl (1-{[(3-chloro-4-fluoroanilino)carbothioyl]amino}ethyl)phosphonate

登记号

• MDL号: MFCD00204194
• PubChem SID: 162082951
• PubChem CID: 2781280

理论计算性质

• Acid pKa: 9.194006
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 6.206929
• LogD (pH = 7.4): 6.2003326
• Log P: 6.2070155
• 摩尔折射率: 121.3519 cm^3
• 极化性: 46.939213 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false