2-{4-[5-hydroxy-12-oxo-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-10-yl]-2-methoxyphenoxy}acetamide

• ChemBase编号: 226685
• 分子式: C24H22N4O6
• 平均质量: 462.45468
• 单一同位素质量: 462.15393444
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(OCC(=O)N)cc2)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C24H22N4O6/c1-11(2)28-23-20(24(31)27-28)19(12-4-7-15(17(8-12)32-3)33-10-18(25)30)22-21(26-23)14-6-5-13(29)9-16(14)34-22/h4-9,11,29H,10H2,1-3H3,(H2,25,30)(H,27,31)
• InChIKey: QRYBKVLTHWUPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-hydroxy-12-oxo-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-10-yl]-2-methoxyphenoxy}acetamide
• IUPAC传统名: 2-(4-{5-hydroxy-14-isopropyl-12-oxo-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-10-yl}-2-methoxyphenoxy)acetamide

登记号

• PubChem SID: 164282595
• PubChem CID: 71753841

理论计算性质

• Acid pKa: 9.0093975
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.4125981
• LogD (pH = 7.4): 2.4026585
• Log P: 2.4131374
• 摩尔折射率: 132.6354 cm^3
• 极化性: 49.73692 Å^3
• 极化表面积: 140.15 Å^2
• 可自由旋转的化学键: 6
• 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