14-cyclohexyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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: 227289
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1)O)C1CCCCC1
• InChI: InChI=1S/C26H25N3O6/c1-33-18-10-13(11-19(34-2)23(18)31)20-21-25(29(28-26(21)32)14-6-4-3-5-7-14)27-22-16-9-8-15(30)12-17(16)35-24(20)22/h8-12,14,30-31H,3-7H2,1-2H3,(H,28,32)
• InChIKey: DDKMOQFTYOPWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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-cyclohexyl-5-hydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-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: 164283199
• PubChem CID: 71754419

理论计算性质

• Acid pKa: 8.639541
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.463764
• LogD (pH = 7.4): 4.439942
• Log P: 4.464419
• 摩尔折射率: 138.5563 cm^3
• 极化性: 52.090656 Å^3
• 极化表面积: 117.29 Å^2
• 可自由旋转的化学键: 4
• 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