3-[azido(4-methylphenyl)methyl]-4H-chromen-4-one

• ChemBase编号: 80076
• 分子式: C17H13N3O2
• 平均质量: 291.30402
• 单一同位素质量: 291.10077667
• SMILES: [N+](=NC(c1coc2ccccc2c1=O)c1ccc(cc1)C)=[N-]
• Canonical SMILES: [N-]=[N+]=NC(c1coc2c(c1=O)cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C17H13N3O2/c1-11-6-8-12(9-7-11)16(19-20-18)14-10-22-15-5-3-2-4-13(15)17(14)21/h2-10,16H,1H3
• InChIKey: XLDXSPCSYUUOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[azido(4-methylphenyl)methyl]-4H-chromen-4-one
• IUPAC传统名: 3-[azido(4-methylphenyl)methyl]chromen-4-one
• 别名: 3-[azido(4-methylphenyl)methyl]-4H-chromen-4-one

登记号

• MDL号: MFCD00276214
• PubChem SID: 162067196
• PubChem CID: 2775777

理论计算性质

• Acid pKa: 4.625009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8033013
• LogD (pH = 7.4): 3.7884388
• Log P: 3.9022658
• 摩尔折射率: 83.0364 cm^3
• 极化性: 31.060127 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true