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

• ChemBase编号: 222726
• 分子式: C19H19O5P
• 平均质量: 358.324921
• 单一同位素质量: 358.09701034
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CP(=O)(CCc1ccccc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CP(=O)(CCc1ccccc1)O
• InChI: InChI=1S/C19H19O5P/c1-23-16-7-8-17-15(11-19(20)24-18(17)12-16)13-25(21,22)10-9-14-5-3-2-4-6-14/h2-8,11-12H,9-10,13H2,1H3,(H,21,22)
• InChIKey: MSQFFYKANUYSIL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278636
• PubChem CID: 39378440

理论计算性质

• Acid pKa: 1.8437879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3738486
• LogD (pH = 7.4): -0.39077976
• Log P: 1.8728
• 摩尔折射率: 96.1077 cm^3
• 极化性: 37.06663 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds