N-(4-chloro-2,5-dimethoxyphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 80873
• 分子式: C21H19ClNO3PS
• 平均质量: 431.872221
• 单一同位素质量: 431.05117878
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cc(c(c1)OC)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=S)P(=O)(c1ccccc1)c1ccccc1)OC
• InChI: InChI=1S/C21H19ClNO3PS/c1-25-19-14-18(20(26-2)13-17(19)22)23-21(28)27(24,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,23,28)
• InChIKey: YXUHUTIVTWVWBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2,5-dimethoxyphenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-(4-chloro-2,5-dimethoxyphenyl)-1-(diphenylphosphoroso)methanethioamide
• 别名: N-(4-chloro-2,5-dimethoxyphenyl)(oxo)diphenylphosphoranecarbothioamide

登记号

• MDL号: MFCD00118720
• PubChem SID: 162067992
• PubChem CID: 2776696

理论计算性质

• Acid pKa: 6.880087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.6882014
• LogD (pH = 7.4): 5.1042347
• Log P: 5.7055
• 摩尔折射率: 118.8113 cm^3
• 极化性: 46.26691 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false