3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl 2,6-dimethoxybenzoate

• ChemBase编号: 192824
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(OC)cccc1OC)cc2)Oc1c(ccc(c1)C)C
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1cc(C)ccc1C)OC
• InChI: InChI=1S/C26H22O7/c1-15-8-9-16(2)21(12-15)33-23-14-31-22-13-17(10-11-18(22)25(23)27)32-26(28)24-19(29-3)6-5-7-20(24)30-4/h5-14H,1-4H3
• InChIKey: GUJOQBLZORARSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylphenoxy)-4-oxo-4H-chromen-7-yl 2,6-dimethoxybenzoate
• IUPAC传统名: 3-(2,5-dimethylphenoxy)-4-oxochromen-7-yl 2,6-dimethoxybenzoate

登记号

• PubChem SID: 164248734
• PubChem CID: 1047856

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.5994444
• LogD (pH = 7.4): 5.5994444
• Log P: 5.5994444
• 摩尔折射率: 122.3271 cm^3
• 极化性: 46.60789 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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