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

• ChemBase编号: 181391
• 分子式: C14H11NO3S
• 平均质量: 273.30704
• 单一同位素质量: 273.04596422
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)c(c(cc2)O)C
• Canonical SMILES: Cc1scc(n1)c1coc2c(c1=O)ccc(c2C)O
• InChI: InChI=1S/C14H11NO3S/c1-7-12(16)4-3-9-13(17)10(5-18-14(7)9)11-6-19-8(2)15-11/h3-6,16H,1-2H3
• InChIKey: YYCPQPBTEMGCDB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237301
• PubChem CID: 5399641

理论计算性质

• Acid pKa: 6.8886766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6978517
• LogD (pH = 7.4): 2.096246
• Log P: 2.7151322
• 摩尔折射率: 72.0394 cm^3
• 极化性: 27.216213 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