diethyl [(5-methoxy-1-benzofuran-3-yl)methyl]phosphonate

• ChemBase编号: 74962
• 分子式: C14H19O5P
• 平均质量: 298.271421
• 单一同位素质量: 298.09701034
• SMILES: o1c2c(cc(cc2)OC)c(c1)CP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1coc2c1cc(OC)cc2)OCC
• InChI: InChI=1S/C14H19O5P/c1-4-18-20(15,19-5-2)10-11-9-17-14-7-6-12(16-3)8-13(11)14/h6-9H,4-5,10H2,1-3H3
• InChIKey: JVYWCFLTUYIEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl [(5-methoxy-1-benzofuran-3-yl)methyl]phosphonate
• IUPAC传统名: diethyl (5-methoxy-1-benzofuran-3-yl)methylphosphonate
• 别名: Diethyl [(5-methoxybenzo[b]furan-3-yl)methyl]phosphonate

登记号

• MDL号: MFCD02093117
• PubChem SID: 162039880
• PubChem CID: 2773753

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4188747
• LogD (pH = 7.4): 2.4188747
• Log P: 2.4188747
• 摩尔折射率: 75.6805 cm^3
• 极化性: 31.102947 Å^3
• 极化表面积: 57.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true