5,6-dihydroxy-10-(3-hydroxy-4-methoxyphenyl)-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: 227430
• 分子式: C22H19N3O6
• 平均质量: 421.40276
• 单一同位素质量: 421.12738534
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(cc2)OC)O)oc2c1ccc(c2O)O
• Canonical SMILES: COc1ccc(cc1O)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C22H19N3O6/c1-9(2)25-21-16(22(29)24-25)15(10-4-7-14(30-3)13(27)8-10)20-17(23-21)11-5-6-12(26)18(28)19(11)31-20/h4-9,26-28H,1-3H3,(H,24,29)
• InChIKey: KKLSBJAMYOTHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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: 164283340
• PubChem CID: 71754559

理论计算性质

• Acid pKa: 7.1202364
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.281419
• LogD (pH = 7.4): 2.835406
• Log P: 3.2926373
• 摩尔折射率: 122.2272 cm^3
• 极化性: 45.381706 Å^3
• 极化表面积: 128.29 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