5-hydroxy-10-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]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: 228184
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(OCC(=C)C)cc2)OC)oc2c1ccc(c2)O
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3)O
• InChI: InChI=1S/C26H25N3O5/c1-13(2)12-33-18-9-6-15(10-20(18)32-5)21-22-25(29(14(3)4)28-26(22)31)27-23-17-8-7-16(30)11-19(17)34-24(21)23/h6-11,14,30H,1,12H2,2-5H3,(H,28,31)
• InChIKey: SBJNAXQSNTTZLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-10-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]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-hydroxy-14-isopropyl-10-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-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: 164284094
• PubChem CID: 71755300

理论计算性质

• Acid pKa: 9.009398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.7161665
• LogD (pH = 7.4): 4.7062287
• Log P: 4.7167077
• 摩尔折射率: 138.1733 cm^3
• 极化性: 51.988857 Å^3
• 极化表面积: 97.06 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