ethyl 5-[5-(2,4-dihydroxy-5-propylphenyl)-3-methyl-1,2-oxazol-4-yl]furan-2-carboxylate

• ChemBase编号: 186253
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c(c2oc(cc2)C(=O)OCC)c(no1)C)c1c(cc(c(c1)CCC)O)O
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)noc1c1cc(CCC)c(cc1O)O
• InChI: InChI=1S/C20H21NO6/c1-4-6-12-9-13(15(23)10-14(12)22)19-18(11(3)21-27-19)16-7-8-17(26-16)20(24)25-5-2/h7-10,22-23H,4-6H2,1-3H3
• InChIKey: VOSZQYWRKAEJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[5-(2,4-dihydroxy-5-propylphenyl)-3-methyl-1,2-oxazol-4-yl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[5-(2,4-dihydroxy-5-propylphenyl)-3-methyl-1,2-oxazol-4-yl]furan-2-carboxylate

登记号

• PubChem SID: 164242163
• PubChem CID: 16396527

理论计算性质

• Acid pKa: 8.408655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8190362
• LogD (pH = 7.4): 3.779089
• Log P: 3.8195739
• 摩尔折射率: 99.4887 cm^3
• 极化性: 39.791294 Å^3
• 极化表面积: 105.93 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