N-cyclohexyl-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 80827
• 分子式: C19H22NOPS
• 平均质量: 343.422841
• 单一同位素质量: 343.11597196
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC1CCCCC1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C19H22NOPS/c21-22(17-12-6-2-7-13-17,18-14-8-3-9-15-18)19(23)20-16-10-4-1-5-11-16/h2-3,6-9,12-16H,1,4-5,10-11H2,(H,20,23)
• InChIKey: YOWAKYKLZFJTHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-cyclohexyl-1-(diphenylphosphoroso)methanethioamide
• 别名: N-cyclohexyloxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00118229
• PubChem SID: 162067946
• PubChem CID: 2776637

理论计算性质

• Acid pKa: 10.660762
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1196804
• LogD (pH = 7.4): 5.1194625
• Log P: 5.1197
• 摩尔折射率: 100.5359 cm^3
• 极化性: 40.117397 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false