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

• ChemBase编号: 185089
• 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(oc1C)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C14H11NO3S/c1-7-13(11-6-19-8(2)15-11)14(17)10-4-3-9(16)5-12(10)18-7/h3-6,16H,1-2H3
• InChIKey: MJCKCCIARMUASR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240999
• PubChem CID: 5420905

理论计算性质

• Acid pKa: 6.440545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.356982
• LogD (pH = 7.4): 1.4259053
• Log P: 2.4037836
• 摩尔折射率: 72.8173 cm^3
• 极化性: 27.288443 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