14-cyclohexyl-10-(2,4-dimethoxyphenyl)-5,6-dihydroxy-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: 227482
• 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(c2c2c(cc(cc2)OC)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(OC)ccc1c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O
• InChI: InChI=1S/C26H25N3O6/c1-33-14-8-9-15(18(12-14)34-2)19-20-25(29(28-26(20)32)13-6-4-3-5-7-13)27-21-16-10-11-17(30)22(31)23(16)35-24(19)21/h8-13,30-31H,3-7H2,1-2H3,(H,28,32)
• InChIKey: ZYBMXNXYPWULJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-10-(2,4-dimethoxyphenyl)-5,6-dihydroxy-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-10-(2,4-dimethoxyphenyl)-5,6-dihydroxy-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: 164283392
• PubChem CID: 71754613

理论计算性质

• Acid pKa: 7.119676
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.4537225
• LogD (pH = 7.4): 4.008488
• Log P: 4.464419
• 摩尔折射率: 138.5563 cm^3
• 极化性: 52.09484 Å^3
• 极化表面积: 117.29 Å^2
• 可自由旋转的化学键: 3
• 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