5,6-dihydroxy-10-(2-oxo-1,2-dihydropyridin-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: 227417
• 分子式: C20H16N4O5
• 平均质量: 392.36484
• 单一同位素质量: 392.11206963
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2c(=O)[nH]ccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1c(O)ccc2c1oc1c2nc2c(c1c1ccc[nH]c1=O)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C20H16N4O5/c1-8(2)24-18-13(20(28)23-24)12(9-4-3-7-21-19(9)27)17-14(22-18)10-5-6-11(25)15(26)16(10)29-17/h3-8,25-26H,1-2H3,(H,21,27)(H,23,28)
• InChIKey: XRDUIPMBHJBVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(2-oxo-1,2-dihydropyridin-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-pyridin-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: 164283327
• PubChem CID: 71754545

理论计算性质

• Acid pKa: 7.1180143
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.808028
• LogD (pH = 7.4): 1.3613439
• Log P: 1.8183525
• 摩尔折射率: 115.0863 cm^3
• 极化性: 40.598167 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