6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one

• ChemBase编号: 189478
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: c1(c(=O)c2c(c(c(c(c2)CN(C)C)O)C)oc1)c1nc(sc1)C
• Canonical SMILES: CN(Cc1cc2c(=O)c(coc2c(c1O)C)c1csc(n1)C)C
• InChI: InChI=1S/C17H18N2O3S/c1-9-15(20)11(6-19(3)4)5-12-16(21)13(7-22-17(9)12)14-8-23-10(2)18-14/h5,7-8,20H,6H2,1-4H3
• InChIKey: QNSAWFMCJZBAKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one
• IUPAC传统名: 6-[(dimethylamino)methyl]-7-hydroxy-8-methyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one

登记号

• PubChem SID: 164245388
• PubChem CID: 728414

理论计算性质

• Acid pKa: 5.7291603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91115314
• LogD (pH = 7.4): 1.2918978
• Log P: 1.300196
• 摩尔折射率: 90.5821 cm^3
• 极化性: 34.244606 Å^3
• 极化表面积: 62.66 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: Rare Derivatives of Natural Compounds