methyl 3-methyl-5-[({6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

• ChemBase编号: 188132
• 分子式: C21H16O6
• 平均质量: 364.34814
• 单一同位素质量: 364.09468823
• SMILES: c1(c(cc(o1)COc1cc2oc(=O)c3c(c2cc1)cccc3)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(cc1C)COc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C21H16O6/c1-12-9-14(26-19(12)21(23)24-2)11-25-13-7-8-16-15-5-3-4-6-17(15)20(22)27-18(16)10-13/h3-10H,11H2,1-2H3
• InChIKey: IDPUXFUNTSZXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-5-[({6-oxo-6H-benzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate
• IUPAC传统名: methyl 3-methyl-5-[({6-oxobenzo[c]chromen-3-yl}oxy)methyl]furan-2-carboxylate

登记号

• PubChem SID: 164244042
• PubChem CID: 1774164

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9892755
• LogD (pH = 7.4): 3.9892755
• Log P: 3.9892755
• 摩尔折射率: 97.3498 cm^3
• 极化性: 38.272865 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