7-[(2-methylprop-2-en-1-yl)oxy]-3-phenyl-4H-chromen-4-one

• ChemBase编号: 201980
• 分子式: C19H16O3
• 平均质量: 292.32854
• 单一同位素质量: 292.10994437
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)c1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C19H16O3/c1-13(2)11-21-15-8-9-16-18(10-15)22-12-17(19(16)20)14-6-4-3-5-7-14/h3-10,12H,1,11H2,2H3
• InChIKey: ABSFYAOTEVNLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-methylprop-2-en-1-yl)oxy]-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 7-[(2-methylprop-2-en-1-yl)oxy]-3-phenylchromen-4-one

登记号

• PubChem SID: 164257890
• PubChem CID: 909021

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.154508
• LogD (pH = 7.4): 4.154508
• Log P: 4.154508
• 摩尔折射率: 85.6481 cm^3
• 极化性: 33.07762 Å^3
• 极化表面积: 35.53 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

• 分类: Derivatives & analogs of Natural Compounds