N-{bicyclo[2.2.1]hept-5-en-2-yl}-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 80830
• 分子式: C20H20NOPS
• 平均质量: 353.417661
• 单一同位素质量: 353.1003219
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NC1C2C=CC(C1)C2
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NC1CC2CC1C=C2
• InChI: InChI=1S/C20H20NOPS/c22-23(17-7-3-1-4-8-17,18-9-5-2-6-10-18)20(24)21-19-14-15-11-12-16(19)13-15/h1-12,15-16,19H,13-14H2,(H,21,24)
• InChIKey: FGUUHJBPQVYOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{bicyclo[2.2.1]hept-5-en-2-yl}-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-{bicyclo[2.2.1]hept-5-en-2-yl}-1-(diphenylphosphoroso)methanethioamide
• 别名: N-bicyclo[2.2.1]hept-5-en-2-yloxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00118236
• PubChem SID: 162067949
• PubChem CID: 2776640

理论计算性质

• Acid pKa: 10.645777
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.69248
• LogD (pH = 7.4): 4.692254
• Log P: 4.6925
• 摩尔折射率: 104.2695 cm^3
• 极化性: 40.98974 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: true