1-(diphenylphosphoroso)-N-(3-methoxypropyl)methanethioamide

• ChemBase编号: 80909
• 分子式: C17H20NO2PS
• 平均质量: 333.384961
• 单一同位素质量: 333.09523652
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCOC
• Canonical SMILES: COCCCNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H20NO2PS/c1-20-14-8-13-18-17(22)21(19,15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12H,8,13-14H2,1H3,(H,18,22)
• InChIKey: KTJDSWROXJUZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-(3-methoxypropyl)methanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-(3-methoxypropyl)methanethioamide
• 别名: N-(3-methoxypropyl)(oxo)diphenylphosphoranecarbothioamide

登记号

• MDL号: MFCD00119003
• PubChem SID: 162068028
• PubChem CID: 2776735

理论计算性质

• Acid pKa: 10.763289
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.421884
• LogD (pH = 7.4): 3.4217117
• Log P: 3.4219
• 摩尔折射率: 95.4306 cm^3
• 极化性: 37.828976 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true