3-(4-methoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4H-chromen-4-one

• ChemBase编号: 202117
• 分子式: C26H22O7
• 平均质量: 446.44868
• 单一同位素质量: 446.13655304
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)c1ccc(cc1)OC)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C26H22O7/c1-16-26(33-20-10-8-19(30-3)9-11-20)25(28)22-13-12-21(14-24(22)32-16)31-15-23(27)17-4-6-18(29-2)7-5-17/h4-14H,15H2,1-3H3
• InChIKey: WTYKTAIKHYORQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(4-methoxyphenoxy)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-methylchromen-4-one

登记号

• PubChem SID: 164258027
• PubChem CID: 1763200

理论计算性质

• Acid pKa: 16.851162
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.18779
• LogD (pH = 7.4): 4.18779
• Log P: 4.18779
• 摩尔折射率: 122.6258 cm^3
• 极化性: 46.764698 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 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