5,6-dihydroxy-10-(7-methoxy-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: 227394
• 分子式: C25H20N4O6
• 平均质量: 472.4495
• 单一同位素质量: 472.13828438
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1c(=O)[nH]c3c(c1)ccc(c3)OC)oc1c2ccc(c1O)O
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C25H20N4O6/c1-10(2)29-23-18(25(33)28-29)17(14-8-11-4-5-12(34-3)9-15(11)26-24(14)32)22-19(27-23)13-6-7-16(30)20(31)21(13)35-22/h4-10,30-31H,1-3H3,(H,26,32)(H,28,33)
• InChIKey: ATDASNROBQPTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(7-methoxy-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-2-oxo-1H-quinolin-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: 164283304
• PubChem CID: 71754523

理论计算性质

• Acid pKa: 7.118037
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.2306504
• LogD (pH = 7.4): 2.7840016
• Log P: 3.2409616
• 摩尔折射率: 138.7834 cm^3
• 极化性: 49.32379 Å^3
• 极化表面积: 137.16 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