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

• ChemBase编号: 187824
• 分子式: C19H22INO5
• 平均质量: 471.28615
• 单一同位素质量: 471.05427081
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1occc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccco1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C19H22NO5.HI/c1-20(2)7-6-12-9-16-18(25-11-24-16)19(22-3)17(12)13(20)10-14(21)15-5-4-8-23-15;/h4-5,8-9,13H,6-7,10-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: MVVGDJWWYZRQEH-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243734
• PubChem CID: 52993551

理论计算性质

• Acid pKa: 13.041988
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1529944
• LogD (pH = 7.4): -2.152993
• Log P: -2.1529946
• 摩尔折射率: 102.7162 cm^3
• 极化性: 35.40178 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 4
• 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