2-(4-chlorophenyl)-4,4-diethyl-2-hydroxy-6-methylmorpholin-4-ium bromide

• ChemBase编号: 84068
• 分子式: C15H23BrClNO2
• 平均质量: 364.70562
• 单一同位素质量: 363.06006866
• SMILES: [N+]1(CC(c2ccc(cc2)Cl)(OC(C1)C)O)(CC)CC.[Br-]
• Canonical SMILES: CC[N+]1(CC)CC(C)OC(C1)(O)c1ccc(cc1)Cl.[Br-]
• InChI: InChI=1S/C15H23ClNO2.BrH/c1-4-17(5-2)10-12(3)19-15(18,11-17)13-6-8-14(16)9-7-13;/h6-9,12,18H,4-5,10-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: OLQGFZFCCWOVQT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4,4-diethyl-2-hydroxy-6-methylmorpholin-4-ium bromide
• IUPAC传统名: 2-(4-chlorophenyl)-4,4-diethyl-2-hydroxy-6-methylmorpholin-4-ium bromide
• 别名: 2-(4-chlorophenyl)-4,4-diethyl-2-hydroxy-6-methyl-1,4-oxazinan-4-ium bromide

登记号

• MDL号: MFCD00107611
• PubChem SID: 162071184
• PubChem CID: 2781388

理论计算性质

• 极化性: 30.80202 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.628681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.86126304
• LogD (pH = 7.4): -0.81596327
• Log P: -0.86187583
• 摩尔折射率: 89.4471 cm^3