5,6-dihydroxy-10-(6-methoxy-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: 227879
• 分子式: C25H19N3O7
• 平均质量: 473.43426
• 单一同位素质量: 473.12229996
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1c(=O)c3c(oc1)ccc(c3)OC)oc1c2ccc(c1O)O
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(co2)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C(C)C
• InChI: InChI=1S/C25H19N3O7/c1-10(2)28-24-18(25(32)27-28)17(14-9-34-16-7-4-11(33-3)8-13(16)20(14)30)23-19(26-24)12-5-6-15(29)21(31)22(12)35-23/h4-10,29,31H,1-3H3,(H,27,32)
• InChIKey: HBSZNNLNYZRYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(6-methoxy-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-(6-methoxy-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: 164283789
• PubChem CID: 71754997

理论计算性质

• Acid pKa: 6.742748
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 3.2893414
• LogD (pH = 7.4): 2.5877392
• Log P: 3.3133
• 摩尔折射率: 134.7923 cm^3
• 极化性: 48.791447 Å^3
• 极化表面积: 134.36 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