3-ethyl-4-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-2-methyl-1,3-thiazol-3-ium 4-methylbenzene-1-sulfonate

• ChemBase编号: 191995
• 分子式: C23H23NO6S2
• 平均质量: 473.56182
• 单一同位素质量: 473.09667946
• SMILES: c1(c2[n+](c(sc2)C)CC)c(=O)c2c(oc1C)cc(cc2)O.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(C)scc1c1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H15NO3S.C7H8O3S/c1-4-17-10(3)21-8-13(17)15-9(2)20-14-7-11(18)5-6-12(14)16(15)19;1-6-2-4-7(5-3-6)11(8,9)10/h5-8H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)
• InChIKey: DQKVAYKXKGVKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-(7-hydroxy-2-methyl-4-oxo-4H-chromen-3-yl)-2-methyl-1,3-thiazol-3-ium 4-methylbenzene-1-sulfonate
• IUPAC传统名: 3-ethyl-4-(7-hydroxy-2-methyl-4-oxochromen-3-yl)-2-methyl-1,3-thiazol-3-ium tosylate

登记号

• PubChem SID: 164247905
• PubChem CID: 18552845

理论计算性质

• Acid pKa: 6.398532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7887648
• LogD (pH = 7.4): -2.7505739
• Log P: -1.7374896
• 摩尔折射率: 93.5243 cm^3
• 极化性: 31.128298 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Tosylate-
• 分类: Rare Derivatives of Natural Compounds