7-hydroxy-2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one

• ChemBase编号: 183313
• 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(oc1C)cc(cc2C)O
• Canonical SMILES: Oc1cc(C)c2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C15H13NO3S/c1-7-4-10(17)5-12-13(7)15(18)14(8(2)19-12)11-6-20-9(3)16-11/h4-6,17H,1-3H3
• InChIKey: NJVMUHKSMDVLQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)chromen-4-one

登记号

• PubChem SID: 164239223
• PubChem CID: 5399636

理论计算性质

• Acid pKa: 6.5643516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.881538
• LogD (pH = 7.4): 2.042297
• Log P: 2.9172049
• 摩尔折射率: 77.8585 cm^3
• 极化性: 29.04847 Å^3
• 极化表面积: 59.42 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