7-(4-chlorobutoxy)-5-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase编号: 81854
• 分子式: C20H19ClO4
• 平均质量: 358.81546
• 单一同位素质量: 358.09718677
• SMILES: o1c(c(c2ccccc2)c(=O)c2c(cc(cc12)OCCCCCl)O)C
• Canonical SMILES: ClCCCCOc1cc(O)c2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C20H19ClO4/c1-13-18(14-7-3-2-4-8-14)20(23)19-16(22)11-15(12-17(19)25-13)24-10-6-5-9-21/h2-4,7-8,11-12,22H,5-6,9-10H2,1H3
• InChIKey: PLAWEKFTLPESQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorobutoxy)-5-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-(4-chlorobutoxy)-5-hydroxy-2-methyl-3-phenylchromen-4-one
• 别名: 7-(4-Chlorobutoxy)-5-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

登记号

• MDL号: MFCD00219164
• PubChem SID: 162068973
• PubChem CID: 5708873

理论计算性质

• Acid pKa: 8.519978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9698057
• LogD (pH = 7.4): 4.9387274
• Log P: 4.9702168
• 摩尔折射率: 98.8567 cm^3
• 极化性: 37.580692 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant