5-{1-[4-(ethoxycarbonyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 190305
• 分子式: C23H26IN5O5
• 平均质量: 579.38751
• 单一同位素质量: 579.09786696
• SMILES: c1(n(nnn1)c1ccc(C(=O)OCC)cc1)C1c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1nnnc1C1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C23H26N5O5.HI/c1-5-31-23(29)14-6-8-16(9-7-14)27-22(24-25-26-27)19-18-15(10-11-28(19,2)3)12-17-20(21(18)30-4)33-13-32-17;/h6-9,12,19H,5,10-11,13H2,1-4H3;1H/q+1;/p-1
• InChIKey: GTTNWSAGNCABNH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(ethoxycarbonyl)phenyl]-1H-1,2,3,4-tetrazol-5-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-{1-[4-(ethoxycarbonyl)phenyl]-1,2,3,4-tetrazol-5-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: 164246215
• PubChem CID: 44656036

理论计算性质

• Acid pKa: 17.280266
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3349382
• LogD (pH = 7.4): -1.3349382
• Log P: -1.3349382
• 摩尔折射率: 133.4477 cm^3
• 极化性: 46.38953 Å^3
• 极化表面积: 97.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

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