methyl 5-[4-(1-hydroxypropyl)-2-methoxyphenoxymethyl]furan-2-carboxylate

• ChemBase编号: 193009
• 分子式: C17H20O6
• 平均质量: 320.3371
• 单一同位素质量: 320.12598836
• SMILES: c1(oc(cc1)COc1c(cc(cc1)C(O)CC)OC)C(=O)OC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OCc1ccc(o1)C(=O)OC)O
• InChI: InChI=1S/C17H20O6/c1-4-13(18)11-5-7-14(16(9-11)20-2)22-10-12-6-8-15(23-12)17(19)21-3/h5-9,13,18H,4,10H2,1-3H3
• InChIKey: CCICKJGQVXIURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[4-(1-hydroxypropyl)-2-methoxyphenoxymethyl]furan-2-carboxylate
• IUPAC传统名: methyl 5-[4-(1-hydroxypropyl)-2-methoxyphenoxymethyl]furan-2-carboxylate

登记号

• PubChem SID: 164248919
• PubChem CID: 2924490

理论计算性质

• Acid pKa: 14.443368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5378487
• LogD (pH = 7.4): 2.5378487
• Log P: 2.5378487
• 摩尔折射率: 83.6494 cm^3
• 极化性: 32.436962 Å^3
• 极化表面积: 78.13 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: Derivatives & analogs of Natural Compounds