3-(2,5-dimethoxyphenyl)-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 213036
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC=C(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1cc2ccc(cc2oc1=O)OCC=C(C)C)OC
• InChI: InChI=1S/C22H22O5/c1-14(2)9-10-26-17-6-5-15-11-19(22(23)27-21(15)13-17)18-12-16(24-3)7-8-20(18)25-4/h5-9,11-13H,10H2,1-4H3
• InChIKey: OWMITHXXHWYJDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-7-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-7-[(3-methylbut-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164268946
• PubChem CID: 4966436

理论计算性质

• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3396797
• LogD (pH = 7.4): 4.3396797
• Log P: 4.3396797
• 摩尔折射率: 104.5085 cm^3
• 极化性: 40.031956 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds