8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 208373
• 分子式: C27H27NO6
• 平均质量: 461.50638
• 单一同位素质量: 461.18383759
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(CN3CC(CC(C3)C)C)c(cc2)O)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2CN1CC(C)CC(C1)C)O
• InChI: InChI=1S/C27H27NO6/c1-15-9-16(2)13-28(12-15)14-21-22(29)8-7-18-19(11-24(30)33-26(18)21)20-10-17-5-4-6-23(32-3)25(17)34-27(20)31/h4-8,10-11,15-16,29H,9,12-14H2,1-3H3
• InChIKey: HGWNUHQWPVTUAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC传统名: 8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-4-(8-methoxy-2-oxochromen-3-yl)chromen-2-one

登记号

• PubChem SID: 164264283
• PubChem CID: 6216601

理论计算性质

• Acid pKa: 6.105316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9148313
• LogD (pH = 7.4): 2.5819025
• Log P: 2.5960155
• 摩尔折射率: 128.8041 cm^3
• 极化性: 49.31384 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 4
• 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