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

• ChemBase编号: 191903
• 分子式: C22H16O6
• 平均质量: 376.35884
• 单一同位素质量: 376.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)cc2)Oc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)Oc1coc2c(c1=O)ccc(c2)OC(=O)c1ccco1)C
• InChI: InChI=1S/C22H16O6/c1-13-5-6-14(2)18(10-13)28-20-12-26-19-11-15(7-8-16(19)21(20)23)27-22(24)17-4-3-9-25-17/h3-12H,1-2H3
• InChIKey: YOEDCFZDBYZXCK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247813
• PubChem CID: 1047855

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9750338
• LogD (pH = 7.4): 4.9750338
• Log P: 4.9750338
• 摩尔折射率: 101.7916 cm^3
• 极化性: 38.45166 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 5
• 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