7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one

• ChemBase编号: 207214
• 分子式: C24H21NO6
• 平均质量: 419.42664
• 单一同位素质量: 419.1368874
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(CN3CCCC3)c(cc2)O)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2CN1CCCC1)O
• InChI: InChI=1S/C24H21NO6/c1-29-20-6-4-5-14-11-17(24(28)31-22(14)20)16-12-21(27)30-23-15(16)7-8-19(26)18(23)13-25-9-2-3-10-25/h4-8,11-12,26H,2-3,9-10,13H2,1H3
• InChIKey: RMUKOFQAMUGMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-(8-methoxy-2-oxochromen-3-yl)-8-(pyrrolidin-1-ylmethyl)chromen-2-one

登记号

• PubChem SID: 164263124
• PubChem CID: 5576917

理论计算性质

• Acid pKa: 6.4403954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49107602
• LogD (pH = 7.4): 1.4046556
• Log P: 1.4258864
• 摩尔折射率: 115.2599 cm^3
• 极化性: 43.79819 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