14-cyclooctyl-5,6-dihydroxy-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: 227599
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cnccc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C25H24N4O4/c30-17-11-10-16-20-23(33-22(16)21(17)31)18(14-7-6-12-26-13-14)19-24(27-20)29(28-25(19)32)15-8-4-2-1-3-5-9-15/h6-7,10-13,15,30-31H,1-5,8-9H2,(H,28,32)
• InChIKey: XIBIMRQJYXUYBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5,6-dihydroxy-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: 14-cyclooctyl-5,6-dihydroxy-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: 164283509
• PubChem CID: 71754725

理论计算性质

• Acid pKa: 7.121385
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.409385
• LogD (pH = 7.4): 3.9954145
• Log P: 4.451226
• 摩尔折射率: 132.675 cm^3
• 极化性: 49.85705 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