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

• ChemBase编号: 181276
• 分子式: C15H13NO3S
• 平均质量: 287.33362
• 单一同位素质量: 287.06161428
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)C)OC
• Canonical SMILES: COc1cc2occ(c(=O)c2cc1C)c1csc(n1)C
• InChI: InChI=1S/C15H13NO3S/c1-8-4-10-14(5-13(8)18-3)19-6-11(15(10)17)12-7-20-9(2)16-12/h4-7H,1-3H3
• InChIKey: BHAGKOHFMWAUNW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237186
• PubChem CID: 854587

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8610237
• LogD (pH = 7.4): 2.8610263
• Log P: 2.8610263
• 摩尔折射率: 76.5217 cm^3
• 极化性: 29.117647 Å^3
• 极化表面积: 48.42 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