5,6-dihydroxy-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: 228250
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2c2cc(c(OCC(=C)C)cc2)OC)oc2c1ccc(c2O)O
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O
• InChI: InChI=1S/C26H25N3O6/c1-12(2)11-34-17-9-6-14(10-18(17)33-5)19-20-25(29(13(3)4)28-26(20)32)27-21-15-7-8-16(30)22(31)23(15)35-24(19)21/h6-10,13,30-31H,1,11H2,2-5H3,(H,28,32)
• InChIKey: JBCXJQLJSDNPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dihydroxy-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: 5,6-dihydroxy-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: 164284160
• PubChem CID: 71755364

理论计算性质

• Acid pKa: 7.1215506
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 4.401967
• LogD (pH = 7.4): 3.958384
• Log P: 4.4131427
• 摩尔折射率: 140.1542 cm^3
• 极化性: 52.582752 Å^3
• 极化表面积: 117.29 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