5-hydroxy-3-(4-methoxyphenyl)-10-(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227942
• 分子式: C29H21NO7
• 平均质量: 495.47954
• 单一同位素质量: 495.13180202
• SMILES: c12c(c3C(c4c(=O)[nH]c5c(c4)ccc(c5)C)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C29H21NO7/c1-14-3-4-16-10-19(29(34)30-21(16)9-14)18-11-24(32)37-23-12-22(31)26-27(33)20(13-36-28(26)25(18)23)15-5-7-17(35-2)8-6-15/h3-10,12-13,18,31H,11H2,1-2H3,(H,30,34)
• InChIKey: ZKJNTAGXSYMSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-methoxyphenyl)-10-(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-3-(4-methoxyphenyl)-10-(7-methyl-2-oxo-1H-quinolin-3-yl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283852
• PubChem CID: 71755063

理论计算性质

• Acid pKa: 8.056215
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.8783307
• LogD (pH = 7.4): 4.793717
• Log P: 4.8795257
• 摩尔折射率: 136.8035 cm^3
• 极化性: 51.129677 Å^3
• 极化表面积: 111.16 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