methyl 2-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate

• ChemBase编号: 171074
• 分子式: C17H16O4
• 平均质量: 284.30654
• 单一同位素质量: 284.10485899
• SMILES: c1cc(cc2c1OC(CC2c1ccccc1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)C(CC(O2)O)c1ccccc1
• InChI: InChI=1S/C17H16O4/c1-20-17(19)12-7-8-15-14(9-12)13(10-16(18)21-15)11-5-3-2-4-6-11/h2-9,13,16,18H,10H2,1H3
• InChIKey: OBYXSRDDEDGPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate
• IUPAC传统名: methyl 2-hydroxy-4-phenyl-3,4-dihydro-2H-1-benzopyran-6-carboxylate
• 别名: 3,4-Dihydro-2-hydroxy-4-phenyl-2H-1-benzopyran-6-carboxylic Acid Methyl Ester; 2-Hydroxy-4-phenyl-6-methoxycarbonyl-2,3-dihydrobenzopyran (Mixture of Diastereomers)

登记号

• CAS号: 380636-44-2
• PubChem SID: 164226984
• PubChem CID: 45039488

理论计算性质

• Acid pKa: 12.216485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1314063
• LogD (pH = 7.4): 3.1313996
• Log P: 3.1314063
• 摩尔折射率: 78.241 cm^3
• 极化性: 30.351992 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Solid