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

• ChemBase编号: 222551
• 分子式: C19H19O4P
• 平均质量: 342.325521
• 单一同位素质量: 342.10209572
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)C)CP(=O)(CCc1ccccc1)O
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)o2)CP(=O)(CCc1ccccc1)O
• InChI: InChI=1S/C19H19O4P/c1-14-7-8-18-17(11-14)16(12-19(20)23-18)13-24(21,22)10-9-15-5-3-2-4-6-15/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)
• InChIKey: FXVQRJJZVLCXKH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278461
• PubChem CID: 39378216

理论计算性质

• Acid pKa: 1.8437878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34605142
• LogD (pH = 7.4): 0.32912025
• Log P: 2.5927
• 摩尔折射率: 94.6857 cm^3
• 极化性: 36.298 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