4-(6-bromo-2-oxo-2H-chromen-3-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-2H-chromen-2-one

• ChemBase编号: 210327
• 分子式: C25H22BrNO5
• 平均质量: 496.34988
• 单一同位素质量: 495.06813481
• SMILES: c1(c2c(=O)oc3c(c2)cc(cc3)Br)c2c(c(CN3C(C)CCCC3)c(cc2)O)oc(=O)c1
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)c1cc(=O)oc2c1ccc(c2CN1CCCCC1C)O
• InChI: InChI=1S/C25H22BrNO5/c1-14-4-2-3-9-27(14)13-20-21(28)7-6-17-18(12-23(29)32-24(17)20)19-11-15-10-16(26)5-8-22(15)31-25(19)30/h5-8,10-12,14,28H,2-4,9,13H2,1H3
• InChIKey: KLVGKBLGJRUBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-bromo-2-oxo-2H-chromen-3-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[(2-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164266237
• PubChem CID: 6216832

理论计算性质

• Acid pKa: 6.4406366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.272739
• LogD (pH = 7.4): 3.186964
• Log P: 3.2108066
• 摩尔折射率: 125.4393 cm^3
• 极化性: 47.706104 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3
• 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