5,6-dihydroxy-10-[1-(2-methylpropyl)-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: 227369
• 分子式: C28H26N4O5
• 平均质量: 498.52984
• 单一同位素质量: 498.19031995
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1c(=O)n(c3c(c1)cccc3)CC(C)C)oc1c2ccc(c1O)O
• Canonical SMILES: CC(Cn1c(=O)c(cc2c1cccc2)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C(C)C)C
• InChI: InChI=1S/C28H26N4O5/c1-13(2)12-31-18-8-6-5-7-15(18)11-17(28(31)36)20-21-26(32(14(3)4)30-27(21)35)29-22-16-9-10-19(33)23(34)24(16)37-25(20)22/h5-11,13-14,33-34H,12H2,1-4H3,(H,30,35)
• InChIKey: PQFQQMXXGIKGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-[1-(2-methylpropyl)-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-(2-methylpropyl)-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: 164283279
• PubChem CID: 71754499

理论计算性质

• Acid pKa: 7.1180344
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.4966917
• LogD (pH = 7.4): 4.050041
• Log P: 4.5070024
• 摩尔折射率: 149.1803 cm^3
• 极化性: 54.161095 Å^3
• 极化表面积: 119.14 Å^2
• 可自由旋转的化学键: 3
• 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