14-cyclohexyl-5,6-dihydroxy-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: 227512
• 分子式: C26H25N3O7
• 平均质量: 491.4926
• 单一同位素质量: 491.16925016
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2c(=O)[nH]n(c2nc2c1oc1c2ccc(c1O)O)C1CCCCC1
• InChI: InChI=1S/C26H25N3O7/c1-34-16-10-12(11-17(35-2)22(16)32)18-19-25(29(28-26(19)33)13-6-4-3-5-7-13)27-20-14-8-9-15(30)21(31)23(14)36-24(18)20/h8-11,13,30-32H,3-7H2,1-2H3,(H,28,33)
• InChIKey: SGMWSUODBKOMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclohexyl-5,6-dihydroxy-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-5,6-dihydroxy-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: 164283422
• PubChem CID: 71754642

理论计算性质

• Acid pKa: 7.1140947
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 4.1496644
• LogD (pH = 7.4): 3.692328
• Log P: 4.160854
• 摩尔折射率: 140.5372 cm^3
• 极化性: 52.7006 Å^3
• 极化表面积: 137.52 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