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

• ChemBase编号: 185194
• 分子式: C17H17NO3S
• 平均质量: 315.38678
• 单一同位素质量: 315.09291441
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)CCCC)O
• Canonical SMILES: CCCCc1cc2c(cc1O)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C17H17NO3S/c1-3-4-5-11-6-12-16(7-15(11)19)21-8-13(17(12)20)14-9-22-10(2)18-14/h6-9,19H,3-5H2,1-2H3
• InChIKey: OAAKSYZSODQGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-7-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one
• IUPAC传统名: 6-butyl-7-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one

登记号

• PubChem SID: 164241104
• PubChem CID: 5544926

理论计算性质

• Acid pKa: 6.692959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.022029
• LogD (pH = 7.4): 3.2785547
• Log P: 4.048838
• 摩尔折射率: 85.8424 cm^3
• 极化性: 32.717487 Å^3
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4
• 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