8-[(dimethylamino)methyl]-7-hydroxy-4-(8-methoxy-2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase编号: 204108
• 分子式: C22H19NO6
• 平均质量: 393.38936
• 单一同位素质量: 393.12123733
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(c(c(cc2)O)CN(C)C)oc(=O)c1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2CN(C)C)O
• InChI: InChI=1S/C22H19NO6/c1-23(2)11-16-17(24)8-7-13-14(10-19(25)28-21(13)16)15-9-12-5-4-6-18(27-3)20(12)29-22(15)26/h4-10,24H,11H2,1-3H3
• InChIKey: WGYPLALZMQBKGL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260018
• PubChem CID: 5574663

理论计算性质

• Acid pKa: 6.4366517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1590141
• LogD (pH = 7.4): 1.0625639
• Log P: 1.0505086
• 摩尔折射率: 107.7189 cm^3
• 极化性: 40.84577 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