1-(diphenylphosphoroso)-N-[4-(propan-2-yl)phenyl]methanethioamide

• ChemBase编号: 80800
• 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)Nc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C22H22NOPS/c1-17(2)18-13-15-19(16-14-18)23-22(26)25(24,20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,1-2H3,(H,23,26)
• InChIKey: ZQAGQWGGSMCEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-[4-(propan-2-yl)phenyl]methanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-(4-isopropylphenyl)methanethioamide
• 别名: N-(4-isopropylphenyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00118026
• PubChem SID: 162067920
• PubChem CID: 2776610

理论计算性质

• Acid pKa: 5.4167285
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.5547156
• LogD (pH = 7.4): 5.4195647
• Log P: 6.8869
• 摩尔折射率: 115.2709 cm^3
• 极化性: 44.864918 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