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

• ChemBase编号: 208052
• 分子式: C21H20O4
• 平均质量: 336.3811
• 单一同位素质量: 336.13615912
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=C)C)cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H20O4/c1-13(2)12-24-17-9-10-18-14(3)20(21(22)25-19(18)11-17)15-5-7-16(23-4)8-6-15/h5-11H,1,12H2,2-4H3
• InChIKey: BVNABDBZBSYDEN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263962
• PubChem CID: 1782454

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4101105
• LogD (pH = 7.4): 4.4101105
• Log P: 4.4101105
• 摩尔折射率: 96.6538 cm^3
• 极化性: 37.515083 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 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