3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl 2-methylpropanoate

• ChemBase编号: 193629
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(C)C)cc2)Oc1c(ccc(c1)C)C
• Canonical SMILES: O=C(C(C)C)Oc1ccc2c(c1)occ(c2=O)Oc1cc(C)ccc1C
• InChI: InChI=1S/C21H20O5/c1-12(2)21(23)25-15-7-8-16-18(10-15)24-11-19(20(16)22)26-17-9-13(3)5-6-14(17)4/h5-12H,1-4H3
• InChIKey: SCSHURJXFNYPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl 2-methylpropanoate
• IUPAC传统名: 3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl 2-methylpropanoate

登记号

• PubChem SID: 164249539
• PubChem CID: 1187102

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.1041346
• LogD (pH = 7.4): 5.1041346
• Log P: 5.1041346
• 摩尔折射率: 97.9316 cm^3
• 极化性: 37.51637 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds