5-hydroxy-3-(4-methoxyphenyl)-10-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-3-yl}-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 228244
• 分子式: C31H23NO7
• 平均质量: 521.51682
• 单一同位素质量: 521.14745208
• SMILES: c1(c(=O)n2c3c(c1)cccc3CCC2)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)c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C31H23NO7/c1-37-19-9-7-16(8-10-19)22-15-38-30-26-20(13-25(34)39-24(26)14-23(33)27(30)29(22)35)21-12-18-5-2-4-17-6-3-11-32(28(17)18)31(21)36/h2,4-5,7-10,12,14-15,20,33H,3,6,11,13H2,1H3
• InChIKey: PKJIIZKXQLRTBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-methoxyphenyl)-10-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-3-(4-methoxyphenyl)-10-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164284154
• PubChem CID: 71755358

理论计算性质

• Acid pKa: 8.056216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7134314
• LogD (pH = 7.4): 4.628819
• Log P: 4.7146273
• 摩尔折射率: 142.7888 cm^3
• 极化性: 54.15475 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds