7-hydroxy-3-(4-propylphenoxy)-4H-chromen-4-one

• ChemBase编号: 185083
• 分子式: C18H16O4
• 平均质量: 296.31724
• 单一同位素质量: 296.10485899
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C18H16O4/c1-2-3-12-4-7-14(8-5-12)22-17-11-21-16-10-13(19)6-9-15(16)18(17)20/h4-11,19H,2-3H2,1H3
• InChIKey: MJLRVQITORGTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-(4-propylphenoxy)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-3-(4-propylphenoxy)chromen-4-one
• 别名: 7-Hydroxy-3-(4-propyl-phenoxy)-chromen-4-one

登记号

• MDL号: MFCD00704188
• PubChem SID: 164240993
• PubChem CID: 5391715

理论计算性质

• Acid pKa: 6.3330708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.266442
• LogD (pH = 7.4): 3.2574852
• Log P: 4.325502
• 摩尔折射率: 83.7395 cm^3
• 极化性: 31.922646 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%
• 分类: Rare Derivatives of Natural Compounds