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

• ChemBase编号: 227463
• 分子式: C29H21NO8
• 平均质量: 511.47894
• 单一同位素质量: 511.12671664
• SMILES: c12c(c3C(c4c(=O)[nH]c5c(c4)ccc(c5)OC)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)OC
• InChI: InChI=1S/C29H21NO8/c1-35-16-6-3-14(4-7-16)20-13-37-28-25-18(11-24(32)38-23(25)12-22(31)26(28)27(20)33)19-9-15-5-8-17(36-2)10-21(15)30-29(19)34/h3-10,12-13,18,31H,11H2,1-2H3,(H,30,34)
• InChIKey: XQNDBBTVEQGEMT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283373
• PubChem CID: 71754594

理论计算性质

• Acid pKa: 8.056213
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 4.2072377
• LogD (pH = 7.4): 4.122624
• Log P: 4.2084327
• 摩尔折射率: 138.2255 cm^3
• 极化性: 51.903706 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds