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

• ChemBase编号: 227991
• 分子式: C29H21NO7
• 平均质量: 495.47954
• 单一同位素质量: 495.13180202
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C1c2c3c(c(=O)c(co3)c3ccc(cc3)OC)c(cc2OC(=O)C1)O
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C29H21NO7/c1-30-21-6-4-3-5-16(21)11-19(29(30)34)18-12-24(32)37-23-13-22(31)26-27(33)20(14-36-28(26)25(18)23)15-7-9-17(35-2)10-8-15/h3-11,13-14,18,31H,12H2,1-2H3
• InChIKey: KGTQUFCMPWBPPQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283901
• PubChem CID: 71755110

理论计算性质

• Acid pKa: 8.056216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.228975
• LogD (pH = 7.4): 4.144362
• Log P: 4.2301702
• 摩尔折射率: 134.8782 cm^3
• 极化性: 51.20495 Å^3
• 极化表面积: 102.37 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