3-bromo-3-[bromo(phenyl)methyl]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 81933
• 分子式: C22H16Br2O2
• 平均质量: 472.16924
• 单一同位素质量: 469.95170375
• SMILES: O1C(c2ccccc2)C(C(=O)c2ccccc12)(C(c1ccccc1)Br)Br
• Canonical SMILES: BrC(C1(Br)C(=O)c2ccccc2OC1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H16Br2O2/c23-19(15-9-3-1-4-10-15)22(24)20(25)17-13-7-8-14-18(17)26-21(22)16-11-5-2-6-12-16/h1-14,19,21H
• InChIKey: ONSKQBKXYIPURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-3-[bromo(phenyl)methyl]-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 3-bromo-3-[bromo(phenyl)methyl]-2-phenyl-2H-1-benzopyran-4-one
• 别名: 3-bromo-3-[bromo(phenyl)methyl]-2-phenylchroman-4-one

登记号

• MDL号: MFCD00276160
• PubChem SID: 162069052
• PubChem CID: 2777936

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.630916
• LogD (pH = 7.4): 6.630916
• Log P: 6.630916
• 摩尔折射率: 109.2941 cm^3
• 极化性: 42.190643 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false