methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase编号: 197867
• 分子式: C25H26O7
• 平均质量: 438.46974
• 单一同位素质量: 438.16785317
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(=O)OC)cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H26O7/c1-5-30-22(26)13-11-20-15(2)19-10-12-21(16(3)23(19)32-25(20)28)31-14-17-6-8-18(9-7-17)24(27)29-4/h6-10,12H,5,11,13-14H2,1-4H3
• InChIKey: FKRPFIXJSBLHNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC传统名: methyl 4-({[3-(3-ethoxy-3-oxopropyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}methyl)benzoate

登记号

• PubChem SID: 164253777
• PubChem CID: 1801789

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6336026
• LogD (pH = 7.4): 4.6336026
• Log P: 4.6336026
• 摩尔折射率: 118.7151 cm^3
• 极化性: 45.825375 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 10
• 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