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

• ChemBase编号: 184436
• 分子式: C14H11NO3S
• 平均质量: 273.30704
• 单一同位素质量: 273.04596422
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2C)O)c1ncsc1
• Canonical SMILES: Oc1cc(C)c2c(c1)oc(c(c2=O)c1cscn1)C
• InChI: InChI=1S/C14H11NO3S/c1-7-3-9(16)4-11-12(7)14(17)13(8(2)18-11)10-5-19-6-15-10/h3-6,16H,1-2H3
• InChIKey: FROGQEJONLVJSA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240346
• PubChem CID: 5420884

理论计算性质

• Acid pKa: 6.564397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.758479
• LogD (pH = 7.4): 1.9192698
• Log P: 2.7941403
• 摩尔折射率: 73.4178 cm^3
• 极化性: 27.294102 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: Rare Derivatives of Natural Compounds