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

• ChemBase编号: 208957
• 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(CN3CC(CCC3)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: CC1CCCN(C1)Cc1c(O)ccc2c1oc(=O)cc2c1cc2cc(Br)ccc2oc1=O
• InChI: InChI=1S/C25H22BrNO5/c1-14-3-2-8-27(12-14)13-20-21(28)6-5-17-18(11-23(29)32-24(17)20)19-10-15-9-16(26)4-7-22(15)31-25(19)30/h4-7,9-11,14,28H,2-3,8,12-13H2,1H3
• InChIKey: DPBHGVWXZWDYKQ-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-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
• IUPAC传统名: 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-2-one

登记号

• PubChem SID: 164264867
• PubChem CID: 6216681

理论计算性质

• Acid pKa: 6.440881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2174945
• LogD (pH = 7.4): 3.1321726
• Log P: 3.1575894
• 摩尔折射率: 125.4921 cm^3
• 极化性: 47.70611 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