5,6-dihydroxy-10-[3-methoxy-4-(propan-2-yloxy)phenyl]-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: 227975
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(OC(C)C)cc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1OC(C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C25H25N3O6/c1-11(2)28-24-19(25(31)27-28)18(13-6-9-16(33-12(3)4)17(10-13)32-5)23-20(26-24)14-7-8-15(29)21(30)22(14)34-23/h6-12,29-30H,1-5H3,(H,27,31)
• InChIKey: XWATWZXVEDEAFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-10-[3-methoxy-4-(propan-2-yloxy)phenyl]-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-isopropoxy-3-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: 164283885
• PubChem CID: 71755094

理论计算性质

• Acid pKa: 7.1215506
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.2007375
• LogD (pH = 7.4): 3.757156
• Log P: 4.2119145
• 摩尔折射率: 135.8769 cm^3
• 极化性: 50.979916 Å^3
• 极化表面积: 117.29 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