5-hydroxy-3-(4-methoxyphenyl)-10-{11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-10-yl}-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227841
• 分子式: C30H21NO7
• 平均质量: 507.49024
• 单一同位素质量: 507.13180202
• SMILES: n12c(=O)c(C3c4c5c(c(=O)c(co5)c5ccc(cc5)OC)c(cc4OC(=O)C3)O)cc3c1c(CC2)ccc3
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C30H21NO7/c1-36-18-7-5-15(6-8-18)21-14-37-29-25-19(12-24(33)38-23(25)13-22(32)26(29)28(21)34)20-11-17-4-2-3-16-9-10-31(27(16)17)30(20)35/h2-8,11,13-14,19,32H,9-10,12H2,1H3
• InChIKey: QNRQMIKGDJENJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-methoxyphenyl)-10-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-3-(4-methoxyphenyl)-10-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283751
• PubChem CID: 71754960

理论计算性质

• Acid pKa: 8.056216
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.268863
• LogD (pH = 7.4): 4.1842504
• Log P: 4.2700586
• 摩尔折射率: 138.1878 cm^3
• 极化性: 52.31723 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