14-cyclooctyl-5-hydroxy-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: 227242
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2cnccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1cccnc1)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C25H24N4O3/c30-17-10-11-18-19(13-17)32-23-20(15-7-6-12-26-14-15)21-24(27-22(18)23)29(28-25(21)31)16-8-4-2-1-3-5-9-16/h6-7,10-14,16,30H,1-5,8-9H2,(H,28,31)
• InChIKey: PKVHEPXOFOZTDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-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-hydroxy-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: 164283152
• PubChem CID: 71754373

理论计算性质

• Acid pKa: 9.009236
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.7233105
• LogD (pH = 7.4): 4.7439013
• Log P: 4.7547917
• 摩尔折射率: 130.6941 cm^3
• 极化性: 49.2709 Å^3
• 极化表面积: 91.49 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