N-(2,3-dihydro-1H-inden-5-yl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase编号: 83256
• 分子式: C22H20NOPS
• 平均质量: 377.439061
• 单一同位素质量: 377.1003219
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc2c(cc1)CCC2
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H20NOPS/c24-25(20-10-3-1-4-11-20,21-12-5-2-6-13-21)22(26)23-19-15-14-17-8-7-9-18(17)16-19/h1-6,10-16H,7-9H2,(H,23,26)
• InChIKey: WSCIBSUXBQHWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-1-(diphenylphosphoroso)methanethioamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)oxo(diphenyl)phosphoranecarbothioamide

登记号

• MDL号: MFCD00239015
• PubChem SID: 162070375
• PubChem CID: 2779947

理论计算性质

• Acid pKa: 5.397508
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.1773376
• LogD (pH = 7.4): 5.0467486
• Log P: 6.5196
• 摩尔折射率: 113.9613 cm^3
• 极化性: 44.043644 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