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

• ChemBase编号: 196173
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C22H22O5/c1-13(2)12-26-16-7-8-17-19(11-16)27-14(3)21(22(17)23)15-6-9-18(24-4)20(10-15)25-5/h6-11H,1,12H2,2-5H3
• InChIKey: OJHQJKXXNCQIPV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252083
• PubChem CID: 1307791

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0412383
• LogD (pH = 7.4): 4.0412383
• Log P: 4.0412383
• 摩尔折射率: 104.3936 cm^3
• 极化性: 39.94316 Å^3
• 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds