N-[(diphenylphosphoroso)methanethioyl]benzamide

• ChemBase编号: 83028
• 分子式: C20H16NO2PS
• 平均质量: 365.385301
• 单一同位素质量: 365.06393639
• SMILES: N(C(=S)P(=O)(c1ccccc1)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16NO2PS/c22-19(16-10-4-1-5-11-16)21-20(25)24(23,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H,(H,21,22,25)
• InChIKey: BKMAUHDTGFXIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(diphenylphosphoroso)methanethioyl]benzamide
• IUPAC传统名: N-[(diphenylphosphoroso)methanethioyl]benzamide
• 别名: N1-[(diphenylphosphoryl)carbothioyl]benzamide

登记号

• MDL号: MFCD00123325
• PubChem SID: 162070147
• PubChem CID: 2779465

理论计算性质

• Acid pKa: 9.037717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.014799
• LogD (pH = 7.4): 5.005229
• Log P: 5.0166
• 摩尔折射率: 104.8614 cm^3
• 极化性: 41.06899 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false