5,6-dihydroxy-10-(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: 227971
• 分子式: C24H18N4O5
• 平均质量: 442.42352
• 单一同位素质量: 442.1277197
• SMILES: c12c(n([nH]c2=O)C(C)C)nc2c(c1c1c(=O)[nH]c3c(c1)cccc3)oc1c2ccc(c1O)O
• Canonical SMILES: O=c1[nH]c2ccccc2cc1c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C(C)C
• InChI: InChI=1S/C24H18N4O5/c1-10(2)28-22-17(24(32)27-28)16(13-9-11-5-3-4-6-14(11)25-23(13)31)21-18(26-22)12-7-8-15(29)19(30)20(12)33-21/h3-10,29-30H,1-2H3,(H,25,31)(H,27,32)
• InChIKey: LSFDVZYSUDDWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(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-(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: 164283881
• PubChem CID: 71755090

理论计算性质

• Acid pKa: 7.1180377
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.3883216
• LogD (pH = 7.4): 2.9416735
• Log P: 3.398633
• 摩尔折射率: 132.3202 cm^3
• 极化性: 46.79815 Å^3
• 极化表面积: 127.93 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