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

• ChemBase编号: 202545
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c1(c(noc1C)c1c(cc(c(c1)CCC)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)onc1c1cc(CCC)c(cc1O)OC
• InChI: InChI=1S/C21H23NO6/c1-5-7-13-10-14(15(23)11-18(13)25-4)20-19(12(3)28-22-20)16-8-9-17(27-16)21(24)26-6-2/h8-11,23H,5-7H2,1-4H3
• InChIKey: DYFSUAOOKDGWEO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258455
• PubChem CID: 16400219

理论计算性质

• Acid pKa: 8.653818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4992046
• LogD (pH = 7.4): 4.4761195
• Log P: 4.4995084
• 摩尔折射率: 104.2797 cm^3
• 极化性: 41.701492 Å^3
• 极化表面积: 94.93 Å^2
• 可自由旋转的化学键: 8
• 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