14-cyclopentyl-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: 227464
• 分子式: C23H19N3O6
• 平均质量: 433.41346
• 单一同位素质量: 433.12738534
• SMILES: c12c(n([nH]c1=O)C1CCCC1)nc1c(c2c2cc(c(cc2)O)O)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1cc(ccc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCC1)ccc(c3O)O
• InChI: InChI=1S/C23H19N3O6/c27-13-7-5-10(9-15(13)29)16-17-22(26(25-23(17)31)11-3-1-2-4-11)24-18-12-6-8-14(28)19(30)20(12)32-21(16)18/h5-9,11,27-30H,1-4H2,(H,25,31)
• InChIKey: VQGADYXIBNHADJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-cyclopentyl-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-cyclopentyl-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: 164283374
• PubChem CID: 71754595

理论计算性质

• Acid pKa: 7.1143584
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 3.716704
• LogD (pH = 7.4): 3.2599165
• Log P: 3.7280622
• 摩尔折射率: 124.9907 cm^3
• 极化性: 46.423126 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds