N-(2,6-dimethylphenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 80812
• 分子式: C21H20NOPS
• 平均质量: 365.428361
• 单一同位素质量: 365.1003219
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H20NOPS/c1-16-10-9-11-17(2)20(16)22-21(25)24(23,18-12-5-3-6-13-18)19-14-7-4-8-15-19/h3-15H,1-2H3,(H,22,25)
• InChIKey: UNRLYWUPFQMAAC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00118118
• PubChem SID: 162067932
• PubChem CID: 2776624

理论计算性质

• Acid pKa: 5.4145865
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.2940016
• LogD (pH = 7.4): 5.159342
• Log P: 6.6273
• 摩尔折射率: 111.1625 cm^3
• 极化性: 42.94108 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