1-(diphenylphosphoroso)-N-(4-propylphenyl)methanethioamide

• ChemBase编号: 83266
• 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)CCC
• Canonical SMILES: CCCc1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22NOPS/c1-2-9-18-14-16-19(17-15-18)23-22(26)25(24,20-10-5-3-6-11-20)21-12-7-4-8-13-21/h3-8,10-17H,2,9H2,1H3,(H,23,26)
• InChIKey: PEANMVDNBIMUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-(4-propylphenyl)methanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-(4-propylphenyl)methanethioamide
• 别名: N-(4-propylphenyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00239137
• PubChem SID: 162070385
• PubChem CID: 2779967

理论计算性质

• Acid pKa: 5.418556
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.621464
• LogD (pH = 7.4): 5.485898
• Log P: 6.9527
• 摩尔折射率: 115.3233 cm^3
• 极化性: 44.865604 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false