4-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-methylmorpholin-4-ium iodide

• ChemBase编号: 80951
• 分子式: C14H19ClINO3
• 平均质量: 411.66303
• 单一同位素质量: 411.00981915
• SMILES: [N+]1(Cc2cc(cc3c2OCOC3)Cl)(CCOCC1)C.[I-]
• Canonical SMILES: Clc1cc2COCOc2c(c1)C[N+]1(C)CCOCC1.[I-]
• InChI: InChI=1S/C14H19ClNO3.HI/c1-16(2-4-17-5-3-16)8-11-6-13(15)7-12-9-18-10-19-14(11)12;/h6-7H,2-5,8-10H2,1H3;1H/q+1;/p-1
• InChIKey: RHDJALFZWXWGIA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-methylmorpholin-4-ium iodide
• IUPAC传统名: 4-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-4-methylmorpholin-4-ium iodide
• 别名: 4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-4-methyl-1,4-oxazinan-4-ium iodide

登记号

• MDL号: MFCD00107713
• PubChem SID: 162068070
• PubChem CID: 2776789

理论计算性质

• Acid pKa: 17.947104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2054684
• LogD (pH = 7.4): -2.2054684
• Log P: -2.2054684
• 摩尔折射率: 85.2644 cm^3
• 极化性: 29.006395 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true