1-(3,4-dimethoxyphenyl)-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 203406
• 分子式: C21H23N5O5
• 平均质量: 425.43782
• 单一同位素质量: 425.16991886
• SMILES: c1(n(nnn1)c1cc(c(cc1)OC)OC)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1cc(ccc1OC)n1nnnc1C1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C21H23N5O5/c1-25-8-7-12-9-16-19(31-11-30-16)20(29-4)17(12)18(25)21-22-23-24-26(21)13-5-6-14(27-2)15(10-13)28-3/h5-6,9-10,18H,7-8,11H2,1-4H3
• InChIKey: JINFHAQXGMKQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,2,3,4-tetrazole

登记号

• PubChem SID: 164259316
• PubChem CID: 4261542

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 2.0178833
• LogD (pH = 7.4): 2.149801
• Log P: 2.151771
• 摩尔折射率: 113.6866 cm^3
• 极化性: 43.394566 Å^3
• 极化表面积: 92.99 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

• 分类: Derivatives & analogs of Natural Compounds