3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-2-methyl-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione

• ChemBase编号: 210107
• 分子式: C23H22N2O6
• 平均质量: 422.43058
• 单一同位素质量: 422.14778643
• SMILES: c12c(nc(n(c1=O)CCc1cc(c(cc1)OC)OC)C)oc1c(c2=O)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)oc1c(c2=O)c(=O)n(c(n1)C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H22N2O6/c1-13-24-22-20(21(26)16-7-6-15(28-2)12-18(16)31-22)23(27)25(13)10-9-14-5-8-17(29-3)19(11-14)30-4/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: TVKBIDNURLNLSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-2-methyl-3H,4H,5H-chromeno[2,3-d]pyrimidine-4,5-dione
• IUPAC传统名: 3-[2-(3,4-dimethoxyphenyl)ethyl]-8-methoxy-2-methylchromeno[2,3-d]pyrimidine-4,5-dione

登记号

• PubChem SID: 164266017
• PubChem CID: 1789869

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.562783
• LogD (pH = 7.4): 2.562783
• Log P: 2.562783
• 摩尔折射率: 122.3754 cm^3
• 极化性: 43.206745 Å^3
• 极化表面积: 86.66 Å^2
• 可自由旋转的化学键: 6
• 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