3-(2,5-dimethoxyphenyl)-4-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 213368
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=C)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)cc(cc2)OCC(=C)C)OC
• InChI: InChI=1S/C22H22O5/c1-13(2)12-26-16-7-9-20-17(11-16)14(3)21(22(23)27-20)18-10-15(24-4)6-8-19(18)25-5/h6-11H,1,12H2,2-5H3
• InChIKey: RXDZERJZBLPGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-4-methyl-6-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-4-methyl-6-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164269278
• PubChem CID: 4967157

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2524395
• LogD (pH = 7.4): 4.2524395
• Log P: 4.2524395
• 摩尔折射率: 103.117 cm^3
• 极化性: 40.03078 Å^3
• 极化表面积: 53.99 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