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

• ChemBase编号: 185041
• 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(cc2C)O)c1nc(sc1)C
• Canonical SMILES: Oc1cc(C)c2c(c1)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C14H11NO3S/c1-7-3-9(16)4-12-13(7)14(17)10(5-18-12)11-6-19-8(2)15-11/h3-6,16H,1-2H3
• InChIKey: WZPMVUCDOCPVLT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240951
• PubChem CID: 5407998

理论计算性质

• Acid pKa: 6.5728827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.680131
• LogD (pH = 7.4): 1.8472538
• Log P: 2.7151322
• 摩尔折射率: 72.0394 cm^3
• 极化性: 27.215405 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