3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate

• ChemBase编号: 192830
• 分子式: C21H22O5
• 平均质量: 354.39638
• 单一同位素质量: 354.1467238
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)c1occc1)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C21H22O5/c1-3-4-5-6-8-17-14(2)16-11-10-15(13-19(16)26-20(17)22)25-21(23)18-9-7-12-24-18/h7,9-13H,3-6,8H2,1-2H3
• InChIKey: KNOZNBGKEMUTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
• IUPAC传统名: 3-hexyl-4-methyl-2-oxochromen-7-yl furan-2-carboxylate

登记号

• PubChem SID: 164248740
• PubChem CID: 1784552

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.42283
• LogD (pH = 7.4): 5.42283
• Log P: 5.42283
• 摩尔折射率: 97.3865 cm^3
• 极化性: 37.618816 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 8
• 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