4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one

• ChemBase编号: 5830
• 分子式: C24H15NO6
• 平均质量: 413.379
• 单一同位素质量: 413.08993721
• SMILES: C1(=O)c2cccc3c(ccc(c23)C(c2ccc(cc2)O)(c2ccc(cc2)O)O1)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(cc1)C1(OC(=O)c2c3c1ccc(c3ccc2)[N+](=O)[O-])c1ccc(cc1)O
• InChI: InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H
• InChIKey: FLWABCQDXUKNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one
• IUPAC传统名: 4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one
• 别名: 3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE

登记号

• PubChem SID: 99444675; 160969257
• PubChem CID: 448781

理论计算性质

JChem

• Acid pKa: 9.157435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.282667
• LogD (pH = 7.4): 5.275248
• Log P: 5.2827625
• 摩尔折射率: 114.8122 cm^3
• 极化性: 43.766422 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 3.81
• LOG S: -5.05
• 溶解度: 3.73e-03 g/l

详细说明

DrugBank - DB08204

Drug information: experimental