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

• ChemBase编号: 196800
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(C(=O)OC)cc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C22H20O7/c1-13-17-9-8-16(10-19(17)29-22(25)18(13)11-20(23)26-2)28-12-14-4-6-15(7-5-14)21(24)27-3/h4-10H,11-12H2,1-3H3
• InChIKey: RCEIQGFYCRTGBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252710
• PubChem CID: 1749629

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3188045
• LogD (pH = 7.4): 3.3188045
• Log P: 3.3188045
• 摩尔折射率: 104.3243 cm^3
• 极化性: 40.391712 Å^3
• 极化表面积: 88.13 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