diethyl [({[5-tert-butyl-2-(furan-2-amido)phenyl]carbamoyl}methyl)sulfanyl](sulfanylidene)phosphonite

• ChemBase编号: 84343
• 分子式: C21H29N2O5PS2
• 平均质量: 484.569121
• 单一同位素质量: 484.12555067
• SMILES: P(=S)(SCC(=O)Nc1c(ccc(c1)C(C)(C)C)NC(=O)c1ccco1)(OCC)OCC
• Canonical SMILES: CCOP(=S)(SCC(=O)Nc1cc(ccc1NC(=O)c1ccco1)C(C)(C)C)OCC
• InChI: InChI=1S/C21H29N2O5PS2/c1-6-27-29(30,28-7-2)31-14-19(24)22-17-13-15(21(3,4)5)10-11-16(17)23-20(25)18-9-8-12-26-18/h8-13H,6-7,14H2,1-5H3,(H,22,24)(H,23,25)
• InChIKey: WHMBXKJVKYYCAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [({[5-tert-butyl-2-(furan-2-amido)phenyl]carbamoyl}methyl)sulfanyl](sulfanylidene)phosphonite
• IUPAC传统名: diethyl ({[5-tert-butyl-2-(furan-2-amido)phenyl]carbamoyl}methyl)sulfanyl(sulfanylidene)phosphonite
• 别名: N2-[4-(tert-butyl)-2-({2-[(diethoxyphosphorothioyl)sulphanyl]acetyl}amino)phenyl]-2-furamide

登记号

• MDL号: MFCD00662314
• PubChem SID: 162071459
• PubChem CID: 2781925

理论计算性质

• Acid pKa: 9.728286
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.770008
• LogD (pH = 7.4): 4.7680993
• Log P: 4.7700324
• 摩尔折射率: 132.9824 cm^3
• 极化性: 50.540237 Å^3
• 极化表面积: 89.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true