ethyl 5-(7-hydroxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 184000
• 分子式: C20H20O6
• 平均质量: 356.3692
• 单一同位素质量: 356.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CCC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=O)cc(c(c2)O)CCC
• InChI: InChI=1S/C20H20O6/c1-4-6-12-9-13-17(10-14(12)21)25-11(3)18(19(13)22)15-7-8-16(26-15)20(23)24-5-2/h7-10,21H,4-6H2,1-3H3
• InChIKey: SBJWLYSVWLZCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(7-hydroxy-2-methyl-4-oxo-6-propyl-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-(7-hydroxy-2-methyl-4-oxo-6-propylchromen-3-yl)furan-2-carboxylate

登记号

• PubChem SID: 164239910
• PubChem CID: 5577015

理论计算性质

• Acid pKa: 6.6800795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9515796
• LogD (pH = 7.4): 3.1985543
• Log P: 3.9791672
• 摩尔折射率: 96.8257 cm^3
• 极化性: 36.339706 Å^3
• 极化表面积: 85.97 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