8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 191873
• 分子式: C21H14O5
• 平均质量: 346.33286
• 单一同位素质量: 346.08412355
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)c1occc1
• Canonical SMILES: O=c1oc2c(C)c(ccc2c(c1)c1ccccc1)OC(=O)c1ccco1
• InChI: InChI=1S/C21H14O5/c1-13-17(25-21(23)18-8-5-11-24-18)10-9-15-16(12-19(22)26-20(13)15)14-6-3-2-4-7-14/h2-12H,1H3
• InChIKey: VYLUCZKLUIZYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 8-methyl-2-oxo-4-phenylchromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164247783
• PubChem CID: 705650

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.4516616
• LogD (pH = 7.4): 4.4516616
• Log P: 4.4516616
• 摩尔折射率: 104.3363 cm^3
• 极化性: 36.078568 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 4
• 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