N-(2-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 80813
• 分子式: C19H15ClNOPS
• 平均质量: 371.820261
• 单一同位素质量: 371.03004942
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15ClNOPS/c20-17-13-7-8-14-18(17)21-19(24)23(22,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H,(H,21,24)
• InChIKey: ZPHUBLFAASIMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-(2-chlorophenyl)-1-(diphenylphosphoroso)methanethioamide
• 别名: N-(2-chlorophenyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• PubChem SID: 162104458
• PubChem CID: 2776625

理论计算性质

• Acid pKa: 5.2562194
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.789032
• LogD (pH = 7.4): 4.70245
• Log P: 6.2109
• 摩尔折射率: 105.8849 cm^3
• 极化性: 41.23673 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false