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

• ChemBase编号: 83265
• 分子式: C25H26NOPS
• 平均质量: 419.518801
• 单一同位素质量: 419.14727209
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C25H26NOPS/c27-28(23-12-6-2-7-13-23,24-14-8-3-9-15-24)25(29)26-22-18-16-21(17-19-22)20-10-4-1-5-11-20/h2-3,6-9,12-20H,1,4-5,10-11H2,(H,26,29)
• InChIKey: FRTWNPKKARRVRP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00239079
• PubChem SID: 162070384
• PubChem CID: 2779965

理论计算性质

• Acid pKa: 5.415509
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.2389817
• LogD (pH = 7.4): 6.10411
• Log P: 7.5718
• 摩尔折射率: 127.2717 cm^3
• 极化性: 49.663525 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