5,6-dihydroxy-10-(1-methyl-2-oxo-1,2-dihydroquinolin-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: 227605
• 分子式: C25H20N4O5
• 平均质量: 456.4501
• 单一同位素质量: 456.14336976
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1c(=O)n(c3c(c1)cccc3)C)oc1c2ccc(c1O)O
• Canonical SMILES: CC(n1[nH]c(=O)c2c1nc1c(c2c2cc3ccccc3n(c2=O)C)oc2c1ccc(c2O)O)C
• InChI: InChI=1S/C25H20N4O5/c1-11(2)29-23-18(24(32)27-29)17(14-10-12-6-4-5-7-15(12)28(3)25(14)33)22-19(26-23)13-8-9-16(30)20(31)21(13)34-22/h4-11,30-31H,1-3H3,(H,27,32)
• InChIKey: AMYWMPOERDXYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(1-methyl-2-oxo-1,2-dihydroquinolin-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-(1-methyl-2-oxoquinolin-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: 164283515
• PubChem CID: 71754730

理论计算性质

• Acid pKa: 7.1180344
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.252389
• LogD (pH = 7.4): 2.805738
• Log P: 3.262699
• 摩尔折射率: 135.4361 cm^3
• 极化性: 48.63776 Å^3
• 极化表面积: 119.14 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