11-(4-hydroxy-2-oxo-2H-chromen-3-yl)-8-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,12(17),13,15-heptaen-9-one

• ChemBase编号: 191771
• 分子式: C24H13NO5
• 平均质量: 395.36372
• 单一同位素质量: 395.07937252
• SMILES: c1(C2c3c(c4c2nccc4)c2c(oc3=O)cccc2)c(c2c(oc1=O)cccc2)O
• Canonical SMILES: O=c1oc2ccccc2c(c1C1c2c(=O)oc3c(c2c2c1nccc2)cccc3)O
• InChI: InChI=1S/C24H13NO5/c26-22-13-7-2-4-10-16(13)30-24(28)20(22)18-19-17(14-8-5-11-25-21(14)18)12-6-1-3-9-15(12)29-23(19)27/h1-11,18,26H
• InChIKey: UHEWCMIBQZIOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-hydroxy-2-oxo-2H-chromen-3-yl)-8-oxa-13-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2,4,6,12(17),13,15-heptaen-9-one
• IUPAC传统名: 11-(4-hydroxy-2-oxochromen-3-yl)-8-oxa-13-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1(10),2,4,6,12(17),13,15-heptaen-9-one

登记号

• PubChem SID: 164247681
• PubChem CID: 54711855

理论计算性质

• Acid pKa: 5.572788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1054094
• LogD (pH = 7.4): 0.52345103
• Log P: 2.4889653
• 摩尔折射率: 116.884 cm^3
• 极化性: 41.07559 Å^3
• 极化表面积: 85.72 Å^2
• 可自由旋转的化学键: 1
• 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