methyl 5-methyl-4-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase编号: 186652
• 分子式: C20H20O6
• 平均质量: 356.3692
• 单一同位素质量: 356.12598836
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)CCC)C)C(=O)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1cc(oc1C)C(=O)OC
• InChI: InChI=1S/C20H20O6/c1-4-5-13-9-19(21)26-17-10-15(6-7-16(13)17)24-11-14-8-18(20(22)23-3)25-12(14)2/h6-10H,4-5,11H2,1-3H3
• InChIKey: SMUWQLGGKCERRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-4-{[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-methyl-4-{[(2-oxo-4-propylchromen-7-yl)oxy]methyl}furan-2-carboxylate

登记号

• PubChem SID: 164242562
• PubChem CID: 1311636

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8019783
• LogD (pH = 7.4): 3.8019783
• Log P: 3.8019783
• 摩尔折射率: 95.6743 cm^3
• 极化性: 36.423576 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 7
• 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