7-hydroxy-4-methyl-3-(prop-2-en-1-yl)-2H-chromen-2-one

• ChemBase编号: 310675
• 分子式: C13H12O3
• 平均质量: 216.23258
• 单一同位素质量: 216.07864424
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)O)C)CC=C
• Canonical SMILES: C=CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C13H12O3/c1-3-4-11-8(2)10-6-5-9(14)7-12(10)16-13(11)15/h3,5-7,14H,1,4H2,2H3
• InChIKey: MOHWJKLCRPGLEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-methyl-3-(prop-2-en-1-yl)-2H-chromen-2-one
• IUPAC传统名: 7-hydroxy-4-methyl-3-(prop-2-en-1-yl)chromen-2-one
• 别名: 3-allyl-7-hydroxy-4-methyl-2H-chromen-2-one

登记号

• CAS号: 26481-13-0
• MDL号: MFCD00488351

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.757588
• LogD (pH = 7.4): 2.607345
• Log P: 2.7598886
• 摩尔折射率: 61.4147 cm^3
• 极化性: 23.423004 Å^3
• 极化表面积: 46.53 Å^2