8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-1,3-dimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione

• ChemBase编号: 189078
• 分子式: C24H21N5O5
• 平均质量: 459.45404
• 单一同位素质量: 459.1542688
• SMILES: c12c(nc3n1cc(n3c1cc3c(OCCO3)cc1)c1cc(OC)ccc1)n(c(=O)n(c2=O)C)C
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1c1ccc3c(c1)OCCO3)nc1c2c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C24H21N5O5/c1-26-21-20(22(30)27(2)24(26)31)28-13-17(14-5-4-6-16(11-14)32-3)29(23(28)25-21)15-7-8-18-19(12-15)34-10-9-33-18/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: HWZBMKQHHHQCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-1,3-dimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-1,3-dimethylimidazo[1,2-g]purine-2,4-dione

登记号

• PubChem SID: 164244988
• PubChem CID: 1044127

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4361992
• LogD (pH = 7.4): 1.4362
• Log P: 1.4362
• 摩尔折射率: 144.6084 cm^3
• 极化性: 47.876896 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 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