1-(diphenylphosphoroso)-N-[3-(morpholin-4-yl)propyl]methanethioamide

• ChemBase编号: 80915
• 分子式: C20H25N2O2PS
• 平均质量: 388.463461
• 单一同位素质量: 388.13743568
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCCCN1CCOCC1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C20H25N2O2PS/c23-25(18-8-3-1-4-9-18,19-10-5-2-6-11-19)20(26)21-12-7-13-22-14-16-24-17-15-22/h1-6,8-11H,7,12-17H2,(H,21,26)
• InChIKey: RCVQXMZDYFFIIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylphosphoroso)-N-[3-(morpholin-4-yl)propyl]methanethioamide
• IUPAC传统名: 1-(diphenylphosphoroso)-N-[3-(morpholin-4-yl)propyl]methanethioamide
• 别名: N-(3-morpholinopropyl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00119032
• PubChem SID: 162068034
• PubChem CID: 2776743

理论计算性质

• Acid pKa: 10.764215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.597969
• LogD (pH = 7.4): 3.2057512
• Log P: 3.2232
• 摩尔折射率: 111.4807 cm^3
• 极化性: 44.15256 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true