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

• ChemBase编号: 183462
• 分子式: C16H15NO3S
• 平均质量: 301.3602
• 单一同位素质量: 301.07726435
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1C)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)C
• InChI: InChI=1S/C16H15NO3S/c1-4-10-5-11-13(6-12(10)18)20-9(3)14(15(11)19)16-17-8(2)7-21-16/h5-7,18H,4H2,1-3H3
• InChIKey: LHOJKLKIPLKANQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239372
• PubChem CID: 5413088

理论计算性质

• Acid pKa: 6.6844616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3344538
• LogD (pH = 7.4): 2.5846796
• Log P: 3.3617737
• 摩尔折射率: 82.4595 cm^3
• 极化性: 30.883085 Å^3
• 极化表面积: 59.42 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

• 分类: Derivatives & analogs of Natural Compounds