methyl 4-[(7-ethoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase编号: 182849
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H16O6/c1-3-23-14-8-9-15-16(10-14)24-11-17(18(15)20)25-13-6-4-12(5-7-13)19(21)22-2/h4-11H,3H2,1-2H3
• InChIKey: MWGMLZDECMVYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(7-ethoxy-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC传统名: methyl 4-[(7-ethoxy-4-oxochromen-3-yl)oxy]benzoate

登记号

• PubChem SID: 164238759
• PubChem CID: 928118

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4291224
• LogD (pH = 7.4): 3.4291224
• Log P: 3.4291224
• 摩尔折射率: 90.7525 cm^3
• 极化性: 34.67986 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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