5,6-dihydroxy-10-(4-oxo-4H-chromen-3-yl)-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase编号: 228027
• 分子式: C24H17N3O6
• 平均质量: 443.40828
• 单一同位素质量: 443.11173528
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1c(=O)c3c(oc1)cccc3)oc1c2ccc(c1O)O
• Canonical SMILES: CC(n1[nH]c(=O)c2c1nc1c(c2c2coc3c(c2=O)cccc3)oc2c1ccc(c2O)O)C
• InChI: InChI=1S/C24H17N3O6/c1-10(2)27-23-17(24(31)26-27)16(13-9-32-15-6-4-3-5-11(15)19(13)29)22-18(25-23)12-7-8-14(28)20(30)21(12)33-22/h3-10,28,30H,1-2H3,(H,26,31)
• InChIKey: MFGQMPCAUOMBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(4-oxo-4H-chromen-3-yl)-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC传统名: 5,6-dihydroxy-14-isopropyl-10-(4-oxochromen-3-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

登记号

• PubChem SID: 164283937
• PubChem CID: 71755146

理论计算性质

• Acid pKa: 6.742748
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.4470127
• LogD (pH = 7.4): 2.7454104
• Log P: 3.470971
• 摩尔折射率: 128.3291 cm^3
• 极化性: 46.26189 Å^3
• 极化表面积: 125.13 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