5-[(3E)-4-(furan-2-yl)-2-oxobut-3-en-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 190295
• 分子式: C21H24INO5
• 平均质量: 497.32343
• 单一同位素质量: 497.06992087
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1occc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/c1ccco1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H24NO5.HI/c1-22(2)9-8-14-11-18-20(27-13-26-18)21(24-3)19(14)17(22)12-15(23)6-7-16-5-4-10-25-16;/h4-7,10-11,17H,8-9,12-13H2,1-3H3;1H/q+1;/p-1/b7-6+
• InChIKey: FLWYYMYNEOLMRZ-UHDJGPCESA-M

名称和登记号

名称

• IUPAC标准名: 5-[(3E)-4-(furan-2-yl)-2-oxobut-3-en-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 5-[(3E)-4-(furan-2-yl)-2-oxobut-3-en-1-yl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164246205
• PubChem CID: 44659609

理论计算性质

• Acid pKa: 17.234003
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2181761
• LogD (pH = 7.4): -1.2181761
• Log P: -1.2181761
• 摩尔折射率: 112.8664 cm^3
• 极化性: 38.91321 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Rare Derivatives of Natural Compounds