{[4-(carbamoylamino)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]oxy}alumanylidene dihydrate

• ChemBase编号: 110023
• 分子式: C4H9AlN4O5
• 平均质量: 220.119598
• 单一同位素质量: 220.03883304
• SMILES: O.O.NC(=O)NC1N=C(NC1=O)O[Al]
• Canonical SMILES: [Al]OC1=NC(C(=O)N1)NC(=O)N.O.O
• InChI: InChI=1S/C4H6N4O3.Al.2H2O/c5-3(10)6-1-2(9)8-4(11)7-1;;;/h1H,(H3,5,6,10)(H2,7,8,9,11);;2*1H2/q;+1;;/p-1
• InChIKey: AMZWNNKNOQSBOP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {[4-(carbamoylamino)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]oxy}alumanylidene dihydrate
• IUPAC传统名: {[4-(carbamoylamino)-5-oxo-1,4-dihydroimidazol-2-yl]oxy}alumanylidene dihydrate
• 别名: ALUMINUM DIHYDROXYALLANTOINATE

登记号

• CAS号: 5579-81-7
• PubChem SID: 162095390
• PubChem CID: 18502873

理论计算性质

• Acid pKa: 11.044075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.49289387
• LogD (pH = 7.4): 0.4928085
• Log P: 0.4929
• 摩尔折射率: 31.3298 cm^3
• 极化性: 14.478776 Å^3
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true