propyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase编号: 198561
• 分子式: C29H26O6
• 平均质量: 470.51314
• 单一同位素质量: 470.17293855
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc(C=C)cc1)cc2)Oc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C29H26O6/c1-4-16-32-29(31)22-10-12-23(13-11-22)35-28-19(3)34-26-17-24(14-15-25(26)27(28)30)33-18-21-8-6-20(5-2)7-9-21/h5-15,17H,2,4,16,18H2,1,3H3
• InChIKey: TVOMLCNDVPILDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC传统名: propyl 4-({7-[(4-ethenylphenyl)methoxy]-2-methyl-4-oxochromen-3-yl}oxy)benzoate

登记号

• PubChem SID: 164254471
• PubChem CID: 1802717

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.6148925
• LogD (pH = 7.4): 6.6148925
• Log P: 6.6148925
• 摩尔折射率: 135.3945 cm^3
• 极化性: 51.43606 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds