10-butyl-2-(3,4-dimethoxyphenyl)-5-methyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione

• ChemBase编号: 221292
• 分子式: C25H26O6
• 平均质量: 422.47034
• 单一同位素质量: 422.17293855
• SMILES: c12c3c(cc(=O)oc3cc(c1C(=O)CC(O2)c1cc(c(cc1)OC)OC)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c1OC(CC(=O)c1c(c2)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H26O6/c1-5-6-7-16-12-22(27)30-21-10-14(2)23-17(26)13-19(31-25(23)24(16)21)15-8-9-18(28-3)20(11-15)29-4/h8-12,19H,5-7,13H2,1-4H3
• InChIKey: INAWCEXECMPPAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-butyl-2-(3,4-dimethoxyphenyl)-5-methyl-2H,3H,4H,8H-pyrano[2,3-f]chromene-4,8-dione
• IUPAC传统名: 10-butyl-2-(3,4-dimethoxyphenyl)-5-methyl-2H,3H-pyrano[2,3-f]chromene-4,8-dione

登记号

• PubChem SID: 164277202
• PubChem CID: 24280070

理论计算性质

• Acid pKa: 14.545854
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7370973
• LogD (pH = 7.4): 4.7370973
• Log P: 4.7370973
• 摩尔折射率: 116.8903 cm^3
• 极化性: 44.987984 Å^3
• 极化表面积: 71.06 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