N-[3-(diethylamino)propyl]-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 81023
• 分子式: C20H27N2OPS
• 平均质量: 374.479941
• 单一同位素质量: 374.15817112
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCN(CC)CC
• Canonical SMILES: CCN(CCCNC(=S)P(=O)(c1ccccc1)c1ccccc1)CC
• InChI: InChI=1S/C20H27N2OPS/c1-3-22(4-2)17-11-16-21-20(25)24(23,18-12-7-5-8-13-18)19-14-9-6-10-15-19/h5-10,12-15H,3-4,11,16-17H2,1-2H3,(H,21,25)
• InChIKey: VZXHPELOBKPSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(diethylamino)propyl]-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-[3-(diethylamino)propyl]-1-(diphenylphosphoroso)methanethioamide
• 别名: N-[3-(diethylamino)propyl](oxo)diphenylphosphoranecarbothioamide

登记号

• MDL号: MFCD01566111
• PubChem SID: 162068142
• PubChem CID: 2776862

理论计算性质

• Acid pKa: 10.774494
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.83125746
• LogD (pH = 7.4): 2.507909
• Log P: 4.131247
• 摩尔折射率: 111.9034 cm^3
• 极化性: 44.223206 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true