14-cyclooctyl-5-hydroxy-10-phenyl-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: 226602
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c12c(n([nH]c1=O)C1CCCCCCC1)nc1c(c2c2ccccc2)oc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)oc1c2nc2c(c1c1ccccc1)c(=O)[nH]n2C1CCCCCCC1
• InChI: InChI=1S/C26H25N3O3/c30-18-13-14-19-20(15-18)32-24-21(16-9-5-4-6-10-16)22-25(27-23(19)24)29(28-26(22)31)17-11-7-2-1-3-8-12-17/h4-6,9-10,13-15,17,30H,1-3,7-8,11-12H2,(H,28,31)
• InChIKey: RGOHSRLFSKCJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-5-hydroxy-10-phenyl-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-phenyl-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: 164282512
• PubChem CID: 71753762

理论计算性质

• Acid pKa: 9.009409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.971942
• LogD (pH = 7.4): 5.9619856
• Log P: 5.972464
• 摩尔折射率: 132.851 cm^3
• 极化性: 50.19289 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 2
• 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