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

• ChemBase编号: 212668
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1(c(noc1C)c1c(cc(c(c1)CC)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)onc1c1cc(CC)c(cc1O)OC
• InChI: InChI=1S/C20H21NO6/c1-5-12-9-13(14(22)10-17(12)24-4)19-18(11(3)27-21-19)15-7-8-16(26-15)20(23)25-6-2/h7-10,22H,5-6H2,1-4H3
• InChIKey: HOZGDZNZMAUDRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268578
• PubChem CID: 16404588

理论计算性质

• Acid pKa: 8.664444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0546436
• LogD (pH = 7.4): 4.032101
• Log P: 4.0549397
• 摩尔折射率: 99.6787 cm^3
• 极化性: 39.861298 Å^3
• 极化表面积: 94.93 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: Rare Derivatives of Natural Compounds