5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-14-(propan-2-yl)-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: 227332
• 分子式: C23H21N3O7
• 平均质量: 451.42874
• 单一同位素质量: 451.13795003
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(c(c2)OC)O)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(cc(c1O)OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C23H21N3O7/c1-9(2)26-22-16(23(30)25-26)15(10-7-13(31-3)19(29)14(8-10)32-4)21-17(24-22)11-5-6-12(27)18(28)20(11)33-21/h5-9,27-29H,1-4H3,(H,25,30)
• InChIKey: AJOUAOUXPCGERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-14-(propan-2-yl)-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: 5,6-dihydroxy-10-(4-hydroxy-3,5-dimethoxyphenyl)-14-isopropyl-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: 164283242
• PubChem CID: 71754460

理论计算性质

• 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
• Acid pKa: 7.11409
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 3.1237671
• LogD (pH = 7.4): 2.6664371
• Log P: 3.1349661
• 摩尔折射率: 128.6904 cm^3
• 极化性: 47.906292 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds