5-hydroxy-14-(propan-2-yl)-10-(3,4,5-trimethoxyphenyl)-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: 226582
• 分子式: C24H23N3O6
• 平均质量: 449.45592
• 单一同位素质量: 449.15868547
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(c(c2)OC)OC)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C24H23N3O6/c1-11(2)27-23-19(24(29)26-27)18(12-8-16(30-3)21(32-5)17(9-12)31-4)22-20(25-23)14-7-6-13(28)10-15(14)33-22/h6-11,28H,1-5H3,(H,26,29)
• InChIKey: XYJZCJAXTWBUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-14-(propan-2-yl)-10-(3,4,5-trimethoxyphenyl)-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-hydroxy-14-isopropyl-10-(3,4,5-trimethoxyphenyl)-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: 164282492
• PubChem CID: 71753744

理论计算性质

• Acid pKa: 9.009387
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.5839496
• LogD (pH = 7.4): 3.573947
• Log P: 3.5844254
• 摩尔折射率: 131.1918 cm^3
• 极化性: 49.20812 Å^3
• 极化表面积: 106.29 Å^2
• 可自由旋转的化学键: 5
• 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