methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

• ChemBase编号: 219823
• 分子式: C22H20O7
• 平均质量: 396.39
• 单一同位素质量: 396.12090298
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)C(CC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(c1cc(=O)oc2c1ccc(c2)OC)C(=O)OC
• InChI: InChI=1S/C22H20O7/c1-26-14-6-4-13(5-7-14)19(23)11-18(22(25)28-3)17-12-21(24)29-20-10-15(27-2)8-9-16(17)20/h4-10,12,18H,11H2,1-3H3
• InChIKey: VXEIWQOCQTZDJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-methoxy-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
• IUPAC传统名: methyl 2-(7-methoxy-2-oxochromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

登记号

• PubChem SID: 164275733
• PubChem CID: 17571708

理论计算性质

• Acid pKa: 13.031254
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.459185
• LogD (pH = 7.4): 2.459184
• Log P: 2.459185
• 摩尔折射率: 104.4505 cm^3
• 极化性: 40.389206 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