3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione

• ChemBase编号: 208215
• 分子式: C28H24N2O6
• 平均质量: 484.49996
• 单一同位素质量: 484.1634365
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)c1ccc(cc1)OC)oc1c(c2=O)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nc2oc3ccccc3c(=O)c2c(=O)n1CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H24N2O6/c1-33-19-11-9-18(10-12-19)26-29-27-24(25(31)20-6-4-5-7-21(20)36-27)28(32)30(26)15-14-17-8-13-22(34-2)23(16-17)35-3/h4-13,16H,14-15H2,1-3H3
• InChIKey: VSDSCYSDKWBBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)chromeno[2,3-d]pyrimidine-4,5-dione

登记号

• PubChem SID: 164264125
• PubChem CID: 1783060

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.4169574
• LogD (pH = 7.4): 4.4169574
• Log P: 4.4169574
• 摩尔折射率: 143.0459 cm^3
• 极化性: 50.917053 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 7
• 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