5,6-dihydroxy-14-(propan-2-yl)-10-(pyridin-3-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: 227353
• 分子式: C20H16N4O4
• 平均质量: 376.36544
• 单一同位素质量: 376.11715501
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cnccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C20H16N4O4/c1-9(2)24-19-14(20(27)23-24)13(10-4-3-7-21-8-10)18-15(22-19)11-5-6-12(25)16(26)17(11)28-18/h3-9,25-26H,1-2H3,(H,23,27)
• InChIKey: ZCSNUFPPPYMLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-14-(propan-2-yl)-10-(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
• IUPAC传统名: 5,6-dihydroxy-14-isopropyl-10-(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: 164283263
• PubChem CID: 71754483

理论计算性质

• Acid pKa: 7.1213794
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4943552
• LogD (pH = 7.4): 2.080386
• Log P: 2.5362015
• 摩尔折射率: 111.6262 cm^3
• 极化性: 41.370453 Å^3
• 极化表面积: 111.72 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