7-[(3-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4H-chromen-4-one

• ChemBase编号: 189711
• 分子式: C23H17ClO5
• 平均质量: 408.83108
• 单一同位素质量: 408.07645132
• SMILES: c1(c(=O)c2c(oc1)cc(OCc1cc(Cl)ccc1)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCc1cccc(c1)Cl
• InChI: InChI=1S/C23H17ClO5/c1-26-17-5-7-18(8-6-17)29-22-14-28-21-12-19(9-10-20(21)23(22)25)27-13-15-3-2-4-16(24)11-15/h2-12,14H,13H2,1H3
• InChIKey: ZQUJKRZEDQBSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)-4H-chromen-4-one
• IUPAC传统名: 7-[(3-chlorophenyl)methoxy]-3-(4-methoxyphenoxy)chromen-4-one

登记号

• PubChem SID: 164245621
• PubChem CID: 1184517

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.239684
• LogD (pH = 7.4): 5.239684
• Log P: 5.239684
• 摩尔折射率: 109.8592 cm^3
• 极化性: 42.36952 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: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds