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

• ChemBase编号: 183338
• 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(cc2O)C)c1ncsc1
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(c(c2=O)c1cscn1)C
• InChI: InChI=1S/C14H11NO3S/c1-7-3-10(16)13-11(4-7)18-8(2)12(14(13)17)9-5-19-6-15-9/h3-6,16H,1-2H3
• InChIKey: SWSGVBLQEWDBFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239248
• PubChem CID: 5420859

理论计算性质

• Acid pKa: 8.682151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4438565
• LogD (pH = 7.4): 3.4222038
• Log P: 3.4441402
• 摩尔折射率: 73.4178 cm^3
• 极化性: 27.295668 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