5,6-dihydroxy-10-(7-methoxy-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: 227764
• 分子式: C26H22N4O6
• 平均质量: 486.47608
• 单一同位素质量: 486.15393444
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1c(=O)n(c3c(c1)ccc(c3)OC)C)oc1c2ccc(c1O)O
• Canonical SMILES: COc1ccc2c(c1)n(C)c(=O)c(c2)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C26H22N4O6/c1-11(2)30-24-19(25(33)28-30)18(23-20(27-24)14-7-8-17(31)21(32)22(14)36-23)15-9-12-5-6-13(35-4)10-16(12)29(3)26(15)34/h5-11,31-32H,1-4H3,(H,28,33)
• InChIKey: YULFGHKGFONJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(7-methoxy-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-(7-methoxy-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: 164283674
• PubChem CID: 71754884

理论计算性质

• Acid pKa: 7.1180344
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.0947177
• LogD (pH = 7.4): 2.6480668
• Log P: 3.1050277
• 摩尔折射率: 141.8993 cm^3
• 极化性: 51.161827 Å^3
• 极化表面积: 128.37 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