7-methoxy-5-methyl-3-phenyl-4H-chromen-4-one

• ChemBase编号: 125497
• 分子式: C17H14O3
• 平均质量: 266.29126
• 单一同位素质量: 266.09429431
• SMILES: O=c1c2c(occ1c1ccccc1)cc(OC)cc2C
• Canonical SMILES: COc1cc(C)c2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C17H14O3/c1-11-8-13(19-2)9-15-16(11)17(18)14(10-20-15)12-6-4-3-5-7-12/h3-10H,1-2H3
• InChIKey: WGOUYULOZZRTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-5-methyl-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-methoxy-5-methyl-3-phenylchromen-4-one
• 别名: Methoxyisoflavone; 5-Methyl-7-methoxyisoflavone; 7-Methoxy-5-Methyl-3-phenyl-4H-chroMen-4-one

登记号

• CAS号: 82517-12-2
• PubChem SID: 162219847
• PubChem CID: 2734290
• Chemspider ID: 2016043
• 维基百科标题: 5-Methyl-7-methoxyisoflavone

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6933184
• LogD (pH = 7.4): 3.6933184
• Log P: 3.6933184
• 摩尔折射率: 77.2446 cm^3
• 极化性: 29.551188 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%