5-hydroxy-10-(7-methoxy-1-methyl-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: 227510
• 分子式: C30H23NO8
• 平均质量: 525.50552
• 单一同位素质量: 525.1423667
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)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)c1cc2ccc(cc2n(c1=O)C)OC
• InChI: InChI=1S/C30H23NO8/c1-31-22-11-18(37-3)9-6-16(22)10-20(30(31)35)19-12-25(33)39-24-13-23(32)27-28(34)21(14-38-29(27)26(19)24)15-4-7-17(36-2)8-5-15/h4-11,13-14,19,32H,12H2,1-3H3
• InChIKey: HGYKVCLPNCVCCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283420
• PubChem CID: 71754640

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 4.071304
• LogD (pH = 7.4): 3.9866908
• Log P: 4.072499
• 摩尔折射率: 141.3414 cm^3
• 极化性: 53.73839 Å^3
• 极化表面积: 111.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 8.056216
• 质子受体: 7

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds