2-hydroxy-4,4-dimethyl-2-(naphthalen-2-yl)morpholin-4-ium bromide

• ChemBase编号: 84070
• 分子式: C16H20BrNO2
• 平均质量: 338.2395
• 单一同位素质量: 337.06774089
• SMILES: [N+]1(CC(c2cc3ccccc3cc2)(OCC1)O)(C)C.[Br-]
• Canonical SMILES: C[N+]1(C)CCOC(C1)(O)c1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C16H20NO2.BrH/c1-17(2)9-10-19-16(18,12-17)15-8-7-13-5-3-4-6-14(13)11-15;/h3-8,11,18H,9-10,12H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZRWCYOXSRWUHQZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4,4-dimethyl-2-(naphthalen-2-yl)morpholin-4-ium bromide
• IUPAC传统名: 2-hydroxy-4,4-dimethyl-2-(naphthalen-2-yl)morpholin-4-ium bromide
• 别名: 2-hydroxy-4,4-dimethyl-2-(2-naphthyl)-1,4-oxazinan-4-ium bromide

登记号

• MDL号: MFCD00107612
• PubChem SID: 162071186
• PubChem CID: 2781392

理论计算性质

• Acid pKa: 9.632631
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6060275
• LogD (pH = 7.4): -1.5611144
• Log P: -1.6066347
• 摩尔折射率: 87.1765 cm^3
• 极化性: 30.951614 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true