3-(2,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one

• ChemBase编号: 192178
• 分子式: C17H14O4
• 平均质量: 282.29066
• 单一同位素质量: 282.08920893
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1c(ccc(c1)C)C
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)Oc1cc(C)ccc1C
• InChI: InChI=1S/C17H14O4/c1-10-3-4-11(2)14(7-10)21-16-9-20-15-8-12(18)5-6-13(15)17(16)19/h3-9,18H,1-2H3
• InChIKey: DWEPWJHNEWKGNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylphenoxy)-7-hydroxy-4H-chromen-4-one
• IUPAC传统名: 3-(2,5-dimethylphenoxy)-7-hydroxychromen-4-one

登记号

• PubChem SID: 164248088
• PubChem CID: 5395061

理论计算性质

• Acid pKa: 6.3330345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8907213
• LogD (pH = 7.4): 2.881739
• Log P: 3.9497862
• 摩尔折射率: 79.5787 cm^3
• 极化性: 30.007946 Å^3
• 极化表面积: 55.76 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