10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydroxy-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: 228043
• 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)C(C)C)nc1c(c2c2cc3c(OCCO3)cc2)oc2c1ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)oc1c2nc2c(c1c1ccc3c(c1)OCCO3)c(=O)[nH]n2C(C)C
• InChI: InChI=1S/C23H19N3O6/c1-10(2)26-22-17(23(29)25-26)16(11-3-6-14-15(9-11)31-8-7-30-14)21-18(24-22)12-4-5-13(27)19(28)20(12)32-21/h3-6,9-10,27-28H,7-8H2,1-2H3,(H,25,29)
• InChIKey: CHOFXPOQYAMUPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydroxy-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: 10-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,6-dihydroxy-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: 164283953
• PubChem CID: 71755161

理论计算性质

• Acid pKa: 7.1215506
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.2558303
• LogD (pH = 7.4): 2.812248
• Log P: 3.2670064
• 摩尔折射率: 124.7405 cm^3
• 极化性: 46.5663 Å^3
• 极化表面积: 117.29 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