4-(6-bromo-2-oxo-2H-chromen-3-yl)-8-{[butyl(methyl)amino]methyl}-7-hydroxy-2H-chromen-2-one

• ChemBase编号: 210288
• 分子式: C24H22BrNO5
• 平均质量: 484.33918
• 单一同位素质量: 483.06813481
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(c(cc2)O)CN(CCCC)C)oc(=O)c1
• Canonical SMILES: CCCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O)C
• InChI: InChI=1S/C24H22BrNO5/c1-3-4-9-26(2)13-19-20(27)7-6-16-17(12-22(28)31-23(16)19)18-11-14-10-15(25)5-8-21(14)30-24(18)29/h5-8,10-12,27H,3-4,9,13H2,1-2H3
• InChIKey: HOAADLUXPWZKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-8-{[butyl(methyl)amino]methyl}-7-hydroxy-2H-chromen-2-one
• IUPAC传统名: 4-(6-bromo-2-oxochromen-3-yl)-8-{[butyl(methyl)amino]methyl}-7-hydroxychromen-2-one

登记号

• PubChem SID: 164266198
• PubChem CID: 5579575

理论计算性质

• Acid pKa: 6.440593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3335834
• LogD (pH = 7.4): 3.2474627
• Log P: 3.2695513
• 摩尔折射率: 122.7521 cm^3
• 极化性: 46.589844 Å^3
• 极化表面积: 76.07 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