methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

• ChemBase编号: 220390
• 分子式: C23H22O7
• 平均质量: 410.41658
• 单一同位素质量: 410.13655304
• SMILES: c1(c2c(oc(=O)c1)c(c(cc2)OC)C)C(CC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CC(c1cc(=O)oc2c1ccc(c2C)OC)C(=O)OC
• InChI: InChI=1S/C23H22O7/c1-13-20(28-3)10-9-16-17(12-21(25)30-22(13)16)18(23(26)29-4)11-19(24)14-5-7-15(27-2)8-6-14/h5-10,12,18H,11H2,1-4H3
• InChIKey: IMUVLMSEKQLSCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
• IUPAC传统名: methyl 2-(7-methoxy-8-methyl-2-oxochromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

登记号

• PubChem SID: 164276300
• PubChem CID: 17572204

理论计算性质

• Acid pKa: 13.032176
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9726062
• LogD (pH = 7.4): 2.9726052
• Log P: 2.9726062
• 摩尔折射率: 109.4917 cm^3
• 极化性: 42.151016 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