1-(diphenylphosphoroso)-N-(2-ethyl-6-methylphenyl)methanethioamide

• ChemBase编号: 83264
• 分子式: C22H22NOPS
• 平均质量: 379.454941
• 单一同位素质量: 379.11597196
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H22NOPS/c1-3-18-12-10-11-17(2)21(18)23-22(26)25(24,19-13-6-4-7-14-19)20-15-8-5-9-16-20/h4-16H,3H2,1-2H3,(H,23,26)
• InChIKey: BJUUFXWLHFUUDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-(2-ethyl-6-methylphenyl)methanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-(2-ethyl-6-methylphenyl)methanethioamide
• 别名: N-(2-ethyl-6-methylphenyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00239072
• PubChem SID: 162070383
• PubChem CID: 2779963

理论计算性质

• Acid pKa: 5.383288
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.673762
• LogD (pH = 7.4): 5.5467753
• Log P: 7.0236
• 摩尔折射率: 115.7635 cm^3
• 极化性: 44.786846 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false