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

• ChemBase编号: 183559
• 分子式: C14H11NO4S
• 平均质量: 289.30644
• 单一同位素质量: 289.04087884
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)O)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1c(C)oc2c(c1=O)ccc(c2O)O
• InChI: InChI=1S/C14H11NO4S/c1-6-11(9-5-20-7(2)15-9)12(17)8-3-4-10(16)13(18)14(8)19-6/h3-5,16,18H,1-2H3
• InChIKey: AOCKFCNJNJXNEF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239469
• PubChem CID: 5420866

理论计算性质

• Acid pKa: 6.6666946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0718205
• LogD (pH = 7.4): 1.3109232
• Log P: 2.1002183
• 摩尔折射率: 74.7982 cm^3
• 极化性: 27.93842 Å^3
• 极化表面积: 79.65 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: Derivatives & analogs of Natural Compounds