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

• ChemBase编号: 206196
• 分子式: C22H19NO5
• 平均质量: 377.38996
• 单一同位素质量: 377.12632271
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(c(c2)CN(C)C)O)C)oc(=O)c1
• Canonical SMILES: CN(Cc1cc2c(cc(=O)oc2c(c1O)C)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C22H19NO5/c1-12-20(25)14(11-23(2)3)9-16-15(10-19(24)28-21(12)16)17-8-13-6-4-5-7-18(13)27-22(17)26/h4-10,25H,11H2,1-3H3
• InChIKey: MMOCWRTZXXMUFK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262106
• PubChem CID: 5582318

理论计算性质

• Acid pKa: 6.8899107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41644686
• LogD (pH = 7.4): 1.6414145
• Log P: 1.7094942
• 摩尔折射率: 106.2969 cm^3
• 极化性: 40.079033 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