[(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl](2-phenylethyl)phosphinic acid

• ChemBase编号: 222829
• 分子式: C20H21O4P
• 平均质量: 356.352101
• 单一同位素质量: 356.11774578
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)C)C)CP(=O)(CCc1ccccc1)O
• Canonical SMILES: O=c1cc(CP(=O)(CCc2ccccc2)O)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C20H21O4P/c1-14-10-18-17(12-20(21)24-19(18)11-15(14)2)13-25(22,23)9-8-16-6-4-3-5-7-16/h3-7,10-12H,8-9,13H2,1-2H3,(H,22,23)
• InChIKey: NLQRYISINFJZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl](2-phenylethyl)phosphinic acid
• IUPAC传统名: (6,7-dimethyl-2-oxochromen-4-yl)methyl(2-phenylethyl)phosphinic acid

登记号

• PubChem SID: 164278739
• PubChem CID: 45490506

理论计算性质

• Acid pKa: 1.8437878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81325144
• LogD (pH = 7.4): 0.79632026
• Log P: 3.0599
• 摩尔折射率: 99.7269 cm^3
• 极化性: 38.060696 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 5
• 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