7-[2-(3-methoxyphenyl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase编号: 192352
• 分子式: C22H20O5
• 平均质量: 364.3912
• 单一同位素质量: 364.13107374
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)c1cc(OC)ccc1)CCC3
• Canonical SMILES: COc1cccc(c1)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C22H20O5/c1-13-20(26-12-19(23)14-5-3-6-15(11-14)25-2)10-9-17-16-7-4-8-18(16)22(24)27-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3
• InChIKey: ULHYSKLWEGIAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC传统名: 7-[2-(3-methoxyphenyl)-2-oxoethoxy]-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

登记号

• PubChem SID: 164248262
• PubChem CID: 1322252

理论计算性质

• Acid pKa: 16.545778
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8894486
• LogD (pH = 7.4): 3.8894486
• Log P: 3.8894486
• 摩尔折射率: 100.8558 cm^3
• 极化性: 38.78365 Å^3
• 极化表面积: 61.83 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