5,6-dihydroxy-14-(propan-2-yl)-10-(quinolin-6-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: 227835
• 分子式: C24H18N4O4
• 平均质量: 426.42412
• 单一同位素质量: 426.13280508
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc3c(nccc3)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: CC(n1[nH]c(=O)c2c1nc1c(c2c2ccc3c(c2)cccn3)oc2c1ccc(c2O)O)C
• InChI: InChI=1S/C24H18N4O4/c1-11(2)28-23-18(24(31)27-28)17(13-5-7-15-12(10-13)4-3-9-25-15)22-19(26-23)14-6-8-16(29)20(30)21(14)32-22/h3-11,29-30H,1-2H3,(H,27,31)
• InChIKey: IWLIZCVCHGSAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-14-(propan-2-yl)-10-(quinolin-6-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-(quinolin-6-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: 164283745
• PubChem CID: 71754953

理论计算性质

• Acid pKa: 7.1223183
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.872353
• LogD (pH = 7.4): 3.4564323
• Log P: 3.9115286
• 摩尔折射率: 127.7044 cm^3
• 极化性: 48.921402 Å^3
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 2
• 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