6-ethyl-7-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one

• ChemBase编号: 184730
• 分子式: C15H13NO3S
• 平均质量: 287.33362
• 单一同位素质量: 287.06161428
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C15H13NO3S/c1-3-9-4-10-14(5-13(9)17)19-6-11(15(10)18)12-7-20-8(2)16-12/h4-7,17H,3H2,1-2H3
• InChIKey: OETJKZWKKCLDCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240640
• PubChem CID: 5399631

理论计算性质

• Acid pKa: 6.706646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1336982
• LogD (pH = 7.4): 2.400352
• Log P: 3.1597009
• 摩尔折射率: 76.6404 cm^3
• 极化性: 29.04722 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 2
• 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