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

• ChemBase编号: 182239
• 分子式: C19H19NO6
• 平均质量: 357.35726
• 单一同位素质量: 357.12123733
• SMILES: c1(c(c2oc(cc2)C(=O)OCCC)c(no1)C)c1c(cc(cc1)OC)O
• Canonical SMILES: CCCOC(=O)c1ccc(o1)c1c(C)noc1c1ccc(cc1O)OC
• InChI: InChI=1S/C19H19NO6/c1-4-9-24-19(22)16-8-7-15(25-16)17-11(2)20-26-18(17)13-6-5-12(23-3)10-14(13)21/h5-8,10,21H,4,9H2,1-3H3
• InChIKey: WJNRDVAYSMVLKM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238149
• PubChem CID: 16236625

理论计算性质

• Acid pKa: 8.093733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.084329
• LogD (pH = 7.4): 3.006044
• Log P: 3.0854318
• 摩尔折射率: 94.2518 cm^3
• 极化性: 38.09996 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: Derivatives & analogs of Natural Compounds