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

• ChemBase编号: 182591
• 分子式: C14H11NO3S
• 平均质量: 273.30704
• 单一同位素质量: 273.04596422
• SMILES: c1(c(=O)c2c(oc1)cc(cc2O)C)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1coc2c(c1=O)c(O)cc(c2)C
• InChI: InChI=1S/C14H11NO3S/c1-7-3-11(16)13-12(4-7)18-5-9(14(13)17)10-6-19-8(2)15-10/h3-6,16H,1-2H3
• InChIKey: PHUIEDUCLXOPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-7-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-7-methyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one

登记号

• PubChem SID: 164238501
• PubChem CID: 5403337

理论计算性质

• Acid pKa: 8.690823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3648517
• LogD (pH = 7.4): 3.3436184
• Log P: 3.3651323
• 摩尔折射率: 72.0394 cm^3
• 极化性: 27.216967 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 1
• 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