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

• ChemBase编号: 183486
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c1(c(c2oc(C(=O)OC(C)C)cc2)c(no1)C)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1onc(c1c1ccc(o1)C(=O)OC(C)C)C
• InChI: InChI=1S/C19H19NO6/c1-10(2)24-19(22)16-8-7-15(25-16)17-11(3)20-26-18(17)13-6-5-12(23-4)9-14(13)21/h5-10,21H,1-4H3
• InChIKey: NVICOHXQPPKJOM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239396
• PubChem CID: 16236066

理论计算性质

• Acid pKa: 8.093727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9783816
• LogD (pH = 7.4): 2.9000957
• Log P: 2.9794843
• 摩尔折射率: 94.1466 cm^3
• 极化性: 38.099945 Å^3
• 极化表面积: 94.93 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: Rare Derivatives of Natural Compounds