diphenyl (1-{[(2-phenylethyl)carbamothioyl]amino}ethyl)phosphonate

• ChemBase编号: 84143
• 分子式: C23H25N2O3PS
• 平均质量: 440.494961
• 单一同位素质量: 440.1323503
• SMILES: P(=O)(C(NC(=S)NCCc1ccccc1)C)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: S=C(NC(P(=O)(Oc1ccccc1)Oc1ccccc1)C)NCCc1ccccc1
• InChI: InChI=1S/C23H25N2O3PS/c1-19(25-23(30)24-18-17-20-11-5-2-6-12-20)29(26,27-21-13-7-3-8-14-21)28-22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H2,24,25,30)
• InChIKey: DKLKYCAQHYHOSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl (1-{[(2-phenylethyl)carbamothioyl]amino}ethyl)phosphonate
• IUPAC传统名: diphenyl 1-{[(2-phenylethyl)carbamothioyl]amino}ethylphosphonate
• 别名: diphenyl (1-{[(phenethylamino)carbothioyl]amino}ethyl)phosphonate

登记号

• MDL号: MFCD00662298
• PubChem SID: 162071259
• PubChem CID: 2781520

理论计算性质

• Acid pKa: 11.82021
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 5.449509
• LogD (pH = 7.4): 5.449493
• Log P: 5.449515
• 摩尔折射率: 124.1399 cm^3
• 极化性: 49.054653 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false