2-(furan-2-yl)-4,6-bis(morpholin-4-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide

• ChemBase编号: 83279
• 分子式: C15H19Cl4FeN4O4
• 平均质量: 516.99276
• 单一同位素质量: 514.95097833
• SMILES: [o+]1c(N2CCOCC2)nc(N2CCOCC2)nc1c1ccco1.[Fe-](Cl)(Cl)(Cl)Cl
• Canonical SMILES: O1CCN(CC1)c1nc([o+]c(n1)c1ccco1)N1CCOCC1.Cl[Fe-](Cl)(Cl)Cl
• InChI: InChI=1S/C15H19N4O4.4ClH.Fe/c1-2-12(22-7-1)13-16-14(18-3-8-20-9-4-18)17-15(23-13)19-5-10-21-11-6-19;;;;;/h1-2,7H,3-6,8-11H2;4*1H;/q+1;;;;;+3/p-4
• InChIKey: UFECZEMQUROFTE-UHFFFAOYSA-J

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-4,6-bis(morpholin-4-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide
• IUPAC传统名: 2-(furan-2-yl)-4,6-bis(morpholin-4-yl)-1$l^{4},3,5-oxadiazin-1-ylium; tetrachlorodihydridoironuide
• 别名: 2-Furfuryl-4,6-dimorpholino-3,5-diazapyrillium ferric chloride

登记号

• MDL号: MFCD00151559
• PubChem SID: 162070398
• PubChem CID: 2779993

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8037
• LogD (pH = 7.4): 1.8037
• Log P: 1.8037
• 摩尔折射率: 104.8174 cm^3
• 极化性: 31.288689 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false