14-cyclooctyl-10-(3,4-dihydroxyphenyl)-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: 227591
• 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)C1CCCCCCC1)nc1c(c2c2cc(c(cc2)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc(cc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCCC1)ccc(c3O)O
• InChI: InChI=1S/C26H25N3O6/c30-16-10-8-13(12-18(16)32)19-20-25(29(28-26(20)34)14-6-4-2-1-3-5-7-14)27-21-15-9-11-17(31)22(33)23(15)35-24(19)21/h8-12,14,30-33H,1-7H2,(H,28,34)
• InChIKey: QTXMSEIRKBBPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclooctyl-10-(3,4-dihydroxyphenyl)-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-cyclooctyl-10-(3,4-dihydroxyphenyl)-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: 164283501
• PubChem CID: 71754718

理论计算性质

• Acid pKa: 7.1143584
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 5.05041
• LogD (pH = 7.4): 4.5936227
• Log P: 5.061768
• 摩尔折射率: 138.7937 cm^3
• 极化性: 51.94811 Å^3
• 极化表面积: 139.29 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