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

• ChemBase编号: 74961
• 分子式: C14H19O4P
• 平均质量: 282.272021
• 单一同位素质量: 282.10209572
• SMILES: o1c2c(cc(cc2)C)c(c1)CP(=O)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1coc2c1cc(C)cc2)OCC
• InChI: InChI=1S/C14H19O4P/c1-4-17-19(15,18-5-2)10-12-9-16-14-7-6-11(3)8-13(12)14/h6-9H,4-5,10H2,1-3H3
• InChIKey: NKVYYLYMEFXHED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02093116
• PubChem SID: 162039879
• PubChem CID: 2773752

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1147656
• LogD (pH = 7.4): 3.1147656
• Log P: 3.1147656
• 摩尔折射率: 74.2585 cm^3
• 极化性: 30.333902 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true