14-cyclooctyl-5-hydroxy-10-(quinolin-8-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: 226573
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2c3ncccc3ccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1cccc3c1nccc3)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C29H26N4O3/c34-19-13-14-20-22(16-19)36-27-23(21-12-6-8-17-9-7-15-30-25(17)21)24-28(31-26(20)27)33(32-29(24)35)18-10-4-2-1-3-5-11-18/h6-9,12-16,18,34H,1-5,10-11H2,(H,32,35)
• InChIKey: JINSVRSDFBOZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-10-(quinolin-8-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-(quinolin-8-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: 164282483
• PubChem CID: 71753735

理论计算性质

• Acid pKa: 9.0091505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 6.121475
• LogD (pH = 7.4): 6.1195307
• Log P: 6.130119
• 摩尔折射率: 146.7723 cm^3
• 极化性: 56.855625 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds